1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile

C12H12ClNO — CID 83707869

IUPAC1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile
SMILESCOc1ccc(C2(C#N)CCC2)cc1Cl
InChIInChI=1S/C12H12ClNO/c1-15-11-4-3-9(7-10(11)13)12(8-14)5-2-6-12/h3-4,7H,2,5-6H2,1H3
InChIKeyYPVIDSZKKQSYPM-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.29
Rot. Bonds2

About 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile

1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile (PubChem CID 83707869) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile
PubChem CID83707869
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile
SMILESCOc1ccc(C2(C#N)CCC2)cc1Cl
InChIInChI=1S/C12H12ClNO/c1-15-11-4-3-9(7-10(11)13)12(8-14)5-2-6-12/h3-4,7H,2,5-6H2,1H3
InChIKeyYPVIDSZKKQSYPM-UHFFFAOYSA-N
XLogP3.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 140857950
1-(3-fluoro-4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 142504266
1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile
CID 84797826
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
1-(3-chloro-4-methoxyphenyl)cyclopentane-1-carbaldehyde
CID 82129814
1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile
CID 84797824
1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 116989214
2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
CID 65003162
1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile
CID 3757105
methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963848
1-(3-chloro-4-methoxyphenyl)-N-methylcyclohexan-1-amine
CID 82298649
4-(4-methoxy-3-methylphenyl)-1-methylpiperidine-4-carbonitrile
CID 82085511

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile (CID 83707869) is 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile is COc1ccc(C2(C#N)CCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile?
The InChIKey is YPVIDSZKKQSYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-15-11-4-3-9(7-10(11)13)12(8-14)5-2-6-12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile?
1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile has a molecular weight of 221.69 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 83707869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).