2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile

C15H14ClN — CID 175435873

IUPAC2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
SMILESCC1C=CC=CC1(CC#N)c1cccc(Cl)c1
InChIInChI=1S/C15H14ClN/c1-12-5-2-3-8-15(12,9-10-17)13-6-4-7-14(16)11-13/h2-8,11-12H,9H2,1H3
InChIKeyIDVSSYORGADHEG-UHFFFAOYSA-N
MW243.74 g/mol
LogP4.25
Rot. Bonds2

About 2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile

2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile (PubChem CID 175435873) has the molecular formula C15H14ClN and a molecular weight of 243.74 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
PubChem CID175435873
Molecular FormulaC15H14ClN
Molecular Weight243.74 g/mol
Exact Mass243.08
IUPAC Name2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
SMILESCC1C=CC=CC1(CC#N)c1cccc(Cl)c1
InChIInChI=1S/C15H14ClN/c1-12-5-2-3-8-15(12,9-10-17)13-6-4-7-14(16)11-13/h2-8,11-12H,9H2,1H3
InChIKeyIDVSSYORGADHEG-UHFFFAOYSA-N
XLogP4.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
CID 175435860
2-[1-(4-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
CID 175435876
2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
CID 175435857
3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile
CID 8610664
tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 11602444
2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile
CID 122139830
4-(3-chlorophenyl)pentanenitrile
CID 83924586
1-chloro-3-(1-methylcyclopropyl)benzene;ethane
CID 171088326
1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene
CID 115033071
4-(3-chlorophenyl)-2,6-dimethylpiperidin-4-ol
CID 170108590
3-chlorobenzonitrile;1-(3-chlorophenyl)cyclopropan-1-amine;hydrochloride
CID 159605665
(2R,3S)-3-(3-chlorophenyl)-3-hydroxy-2-methyl-2H-pyran-6-one
CID 10977520

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile?
The IUPAC name of 2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile (CID 175435873) is 2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile is CC1C=CC=CC1(CC#N)c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile?
The InChIKey is IDVSSYORGADHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN/c1-12-5-2-3-8-15(12,9-10-17)13-6-4-7-14(16)11-13/h2-8,11-12H,9H2,1H3.
What are the key properties of 2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile?
2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile has a molecular weight of 243.74 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile is sourced from PubChem (CID 175435873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).