4-cyclopenta-2,4-dien-1-ylbenzonitrile

C12H9N — CID 101062638

IUPAC4-cyclopenta-2,4-dien-1-ylbenzonitrile
SMILESN#Cc1ccc(C2C=CC=C2)cc1
InChIInChI=1S/C12H9N/c13-9-10-5-7-12(8-6-10)11-3-1-2-4-11/h1-8,11H
InChIKeyOVFPDOBIAUVQNY-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.77
Rot. Bonds1

About 4-cyclopenta-2,4-dien-1-ylbenzonitrile

4-cyclopenta-2,4-dien-1-ylbenzonitrile (PubChem CID 101062638) has the molecular formula C12H9N and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-cyclopenta-2,4-dien-1-ylbenzonitrile.

Molecular Properties

Compound Name4-cyclopenta-2,4-dien-1-ylbenzonitrile
PubChem CID101062638
Molecular FormulaC12H9N
Molecular Weight167.21 g/mol
Exact Mass167.07
IUPAC Name4-cyclopenta-2,4-dien-1-ylbenzonitrile
SMILESN#Cc1ccc(C2C=CC=C2)cc1
InChIInChI=1S/C12H9N/c13-9-10-5-7-12(8-6-10)11-3-1-2-4-11/h1-8,11H
InChIKeyOVFPDOBIAUVQNY-UHFFFAOYSA-N
XLogP2.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopenta-2,4-dien-1-ylbenzonitrile?
The IUPAC name of 4-cyclopenta-2,4-dien-1-ylbenzonitrile (CID 101062638) is 4-cyclopenta-2,4-dien-1-ylbenzonitrile.
What is the SMILES notation for 4-cyclopenta-2,4-dien-1-ylbenzonitrile?
The canonical SMILES for 4-cyclopenta-2,4-dien-1-ylbenzonitrile is N#Cc1ccc(C2C=CC=C2)cc1.
What is the InChIKey of 4-cyclopenta-2,4-dien-1-ylbenzonitrile?
The InChIKey is OVFPDOBIAUVQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N/c13-9-10-5-7-12(8-6-10)11-3-1-2-4-11/h1-8,11H.
What are the key properties of 4-cyclopenta-2,4-dien-1-ylbenzonitrile?
4-cyclopenta-2,4-dien-1-ylbenzonitrile has a molecular weight of 167.21 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopenta-2,4-dien-1-ylbenzonitrile is sourced from PubChem (CID 101062638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).