2-[6-cyano-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]benzonitrile

C22H16N2 — CID 141012983

IUPAC2-[6-cyano-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]benzonitrile
SMILESN#Cc1ccccc1C1C=CC=CC1(C#N)C=Cc1ccccc1
InChIInChI=1S/C22H16N2/c23-16-19-10-4-5-11-20(19)21-12-6-7-14-22(21,17-24)15-13-18-8-2-1-3-9-18/h1-15,21H
InChIKeyAHWRDZQWRSMOBW-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.99
Rot. Bonds3

About 2-[6-cyano-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]benzonitrile

2-[6-cyano-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]benzonitrile (PubChem CID 141012983) has the molecular formula C22H16N2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[6-cyano-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[6-cyano-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]benzonitrile
PubChem CID141012983
Molecular FormulaC22H16N2
Molecular Weight308.38 g/mol
Exact Mass308.13
IUPAC Name2-[6-cyano-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]benzonitrile
SMILESN#Cc1ccccc1C1C=CC=CC1(C#N)C=Cc1ccccc1
InChIInChI=1S/C22H16N2/c23-16-19-10-4-5-11-20(19)21-12-6-7-14-22(21,17-24)15-13-18-8-2-1-3-9-18/h1-15,21H
InChIKeyAHWRDZQWRSMOBW-UHFFFAOYSA-N
XLogP4.99
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,6-difluoro-5-[(E)-2-phenylethenyl]cyclohexa-1,3-diene
CID 87057597
3-O-methyl 5-O-(3-phenylprop-2-enyl) 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67937132
1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 154106781
5,5-dibromo-6-[(E)-2-phenylethenyl]cyclohexa-1,3-diene
CID 87781266
2-hydroxy-4-(2-phenylethenyl)benzonitrile
CID 90919565
2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]benzonitrile
CID 169432307
1-N,1-N,2-N,2-N-tetraphenyl-1-[(E)-2-phenylethenyl]cyclohexa-3,5-diene-1,2-diamine
CID 154732515
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
2-cycloheptylbenzonitrile
CID 117288835
4-(9a-methyl-4aH-carbazol-9-yl)-5-carbazol-9-ylbenzene-1,2-dicarbonitrile
CID 138666198

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyano-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]benzonitrile?
The IUPAC name of 2-[6-cyano-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]benzonitrile (CID 141012983) is 2-[6-cyano-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]benzonitrile.
What is the SMILES notation for 2-[6-cyano-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]benzonitrile?
The canonical SMILES for 2-[6-cyano-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]benzonitrile is N#Cc1ccccc1C1C=CC=CC1(C#N)C=Cc1ccccc1.
What is the InChIKey of 2-[6-cyano-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]benzonitrile?
The InChIKey is AHWRDZQWRSMOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2/c23-16-19-10-4-5-11-20(19)21-12-6-7-14-22(21,17-24)15-13-18-8-2-1-3-9-18/h1-15,21H.
What are the key properties of 2-[6-cyano-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]benzonitrile?
2-[6-cyano-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]benzonitrile has a molecular weight of 308.38 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyano-6-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]benzonitrile is sourced from PubChem (CID 141012983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).