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

Benzonitrile
CID 7505
Phenylacetonitrile
CID 8794
Isophthalonitrile
CID 12276
Phthalonitrile
CID 7042
Benzenepropanenitrile
CID 12581
Diphenylacetonitrile
CID 6837
3-Tolunitrile
CID 12104
m-Trifluoromethylphenylacetonitrile
CID 75360
Cinnamonitrile
CID 1550846
p-Tolunitrile
CID 7724
2-Methylbenzonitrile
CID 10721
4-Isopropylbenzonitrile
CID 26289

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).