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1-(4-Methoxyphenyl)cyclobutanecarbonitrile structure

1-(4-Methoxyphenyl)cyclobutanecarbonitrile structure

1-(4-Methoxyphenyl)cyclobutanecarbonitrile

Iupac Name：1-[2,3-dimethyl-3-(4-methylphenyl)butan-2-yl]-4-methylbenzene

CAS No.：734-17-8

Molecular Weight：266.4

Modify Date.：2020-10-15

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1. Names and Identifiers

1.1 Name: 1-(4-Methoxyphenyl)cyclobutanecarbonitrile
1.2 Synonyms: 1-(4-Methoxyphenyl)cyclobutane-1-carbonitrile 1-(4-methoxyphenyl)cyclobutanecarbonitrile 1-Cyano-1-(4-methoxyphenyl)cyclobutane Cyclobutanecarbonitrile, 1-(4-methoxyphenyl)- Cyclobutanecarbonitrile, 1-(p-methoxyphenyl)-

1.3 CAS No.: 734-17-8

1.4 CID: 583758

1.5 Molecular Formula: C₉H₁₀O₂ (isomer)

1.6 Inchi: InChI=1S/C20H26/c1-15-7-11-17(12-8-15)19(3,4)20(5,6)18-13-9-16(2)10-14-18/h7-14H,1-6H3

1.7 InChkey: DTVHTGANUBTKPO-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=CC=C(C=C1)C(C)(C)C(C)(C)C2=CC=C(C=C2)C

1.9 Isomers Smiles: CC1=CC=C(C=C1)C(C)(C)C(C)(C)C2=CC=C(C=C2)C

2. Computational chemical data

Molecular Weight：266.4g/mol
Molecular Formula：C_₉H_₁₀O_₂
Compound Is Canonicalized：True
XLogP3-AA：6.6
Exact Mass：266.203450829
Monoisotopic Mass：266.203450829
Complexity：264
Rotatable Bond Count：3
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：0
Topological Polar Surface Area：0
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：1

Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2.Computational chemical data