2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile

C16H17NO — CID 175435857

IUPAC2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
SMILESCOc1ccc(C2(CC#N)C=CC=CC2C)cc1
InChIInChI=1S/C16H17NO/c1-13-5-3-4-10-16(13,11-12-17)14-6-8-15(18-2)9-7-14/h3-10,13H,11H2,1-2H3
InChIKeyGWBZSEAWVAAFCL-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.61
Rot. Bonds3

About 2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile

2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile (PubChem CID 175435857) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
PubChem CID175435857
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
SMILESCOc1ccc(C2(CC#N)C=CC=CC2C)cc1
InChIInChI=1S/C16H17NO/c1-13-5-3-4-10-16(13,11-12-17)14-6-8-15(18-2)9-7-14/h3-10,13H,11H2,1-2H3
InChIKeyGWBZSEAWVAAFCL-UHFFFAOYSA-N
XLogP3.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
CID 175435860
2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
CID 175435873
2-[1-(4-methoxyphenyl)cyclopropyl]acetonitrile
CID 58155388
6-fluoro-1-[2-(4-methoxyphenyl)pyrazol-3-yl]cyclohexa-2,4-diene-1-carbonitrile
CID 175913596
2-[(1R)-1-(4-methoxyphenyl)-2,3-dihydroinden-1-yl]acetonitrile
CID 102389675
6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 175832316
2-[1-[(4-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
CID 65494904
1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 12629985
4-methoxy(13C)benzonitrile
CID 175991125
1,4-dimethoxybenzene;molecular nitrogen;hydrochloride
CID 173452430
2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetonitrile
CID 121226905
[(1S)-1-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]methanol
CID 141234694

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile?
The IUPAC name of 2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile (CID 175435857) is 2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile is COc1ccc(C2(CC#N)C=CC=CC2C)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile?
The InChIKey is GWBZSEAWVAAFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-13-5-3-4-10-16(13,11-12-17)14-6-8-15(18-2)9-7-14/h3-10,13H,11H2,1-2H3.
What are the key properties of 2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile?
2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile has a molecular weight of 239.32 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile is sourced from PubChem (CID 175435857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).