3-cyclohexa-1,3-dien-1-ylbenzonitrile

C13H11N — CID 51032200

IUPAC3-cyclohexa-1,3-dien-1-ylbenzonitrile
SMILESN#Cc1cccc(C2=CC=CCC2)c1
InChIInChI=1S/C13H11N/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-2,4-6,8-9H,3,7H2
InChIKeyVVBICEMQXYNUTD-UHFFFAOYSA-N
MW181.24 g/mol
LogP3.29
Rot. Bonds1

About 3-cyclohexa-1,3-dien-1-ylbenzonitrile

3-cyclohexa-1,3-dien-1-ylbenzonitrile (PubChem CID 51032200) has the molecular formula C13H11N and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-cyclohexa-1,3-dien-1-ylbenzonitrile.

Molecular Properties

Compound Name3-cyclohexa-1,3-dien-1-ylbenzonitrile
PubChem CID51032200
Molecular FormulaC13H11N
Molecular Weight181.24 g/mol
Exact Mass181.09
IUPAC Name3-cyclohexa-1,3-dien-1-ylbenzonitrile
SMILESN#Cc1cccc(C2=CC=CCC2)c1
InChIInChI=1S/C13H11N/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-2,4-6,8-9H,3,7H2
InChIKeyVVBICEMQXYNUTD-UHFFFAOYSA-N
XLogP3.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
3-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-methyl-1H-pyrazol-3-yl]benzonitrile
CID 69380125
2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete
CID 118123134
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166859893
3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane
CID 142251345
3-[4-[7-[4-(1-amino-1-cyclohexa-1,3-dien-1-yl-2-phenylpropyl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
CID 146646832
3-[5-(3-cyanophenyl)thiophen-2-yl]benzonitrile
CID 11243141
3-(furan-2-yl)benzonitrile
CID 4163731
3-(2,6-dibromophenyl)benzonitrile
CID 153317641
(1E,3Z,5Z)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]cycloocta-1,3,5-triene
CID 170402726

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,3-dien-1-ylbenzonitrile?
The IUPAC name of 3-cyclohexa-1,3-dien-1-ylbenzonitrile (CID 51032200) is 3-cyclohexa-1,3-dien-1-ylbenzonitrile.
What is the SMILES notation for 3-cyclohexa-1,3-dien-1-ylbenzonitrile?
The canonical SMILES for 3-cyclohexa-1,3-dien-1-ylbenzonitrile is N#Cc1cccc(C2=CC=CCC2)c1.
What is the InChIKey of 3-cyclohexa-1,3-dien-1-ylbenzonitrile?
The InChIKey is VVBICEMQXYNUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-2,4-6,8-9H,3,7H2.
What are the key properties of 3-cyclohexa-1,3-dien-1-ylbenzonitrile?
3-cyclohexa-1,3-dien-1-ylbenzonitrile has a molecular weight of 181.24 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,3-dien-1-ylbenzonitrile is sourced from PubChem (CID 51032200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).