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6-(4-(diethylamino)-3-nitrophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one structure
6-(4-(diethylamino)-3-nitrophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one structure

6-(4-(diethylamino)-3-nitrophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one

Iupac Name:sodium;5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
CAS No.: 85666-17-7
Molecular Weight:275.239
Modify Date.: 2022-05-08 22:02
1. Names and Identifiers
1.1 Name
6-(4-(diethylamino)-3-nitrophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
1.2 Synonyms

3(2H)-Pyridazinone, 6-[4-(diethylamino)-3-nitrophenyl]-4,5-dihydro-5-methyl- 6-[4-(Diethylamino)-3-nitrophenyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone DNMDP compound MFCD01829240

1.3 CAS No.
85666-17-7
1.4 CID
23663954
1.5 Molecular Formula
C24H23FeP (isomer)
1.6 Inchi
InChI=1S/C15H11NO3.Na/c17-15(18)14-8-12-7-10(3-4-13(12)19-14)6-11-2-1-5-16-9-11;/h1-5,7-9H,6H2,(H,17,18);/q;+1/p-1
1.7 InChkey
XBTIPIZROJAKOJ-UHFFFAOYSA-M
1.8 Canonical Smiles
C1=CC(=CN=C1)CC2=CC3=C(C=C2)OC(=C3)C(=O)[O-].[Na+]
1.9 Isomers Smiles
C1=CC(=CN=C1)CC2=CC3=C(C=C2)OC(=C3)C(=O)[O-].[Na+]
2. Properties
3.1 Precise Quality
275.05600
3.1 PSA
66.16000
3.1 logP
1.78210
3. Computational chemical data
  • Molecular Weight: 275.239g/mol
  • Molecular Formula: C24H23FeP
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 275.05583746
  • Monoisotopic Mass: 275.05583746
  • Complexity: 339
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 66.2
  • Heavy Atom Count: 20
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
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