1-(2-methylphenyl)cyclopent-3-ene-1-carbonitrile

C13H13N — CID 65353494

IUPAC1-(2-methylphenyl)cyclopent-3-ene-1-carbonitrile
SMILESCc1ccccc1C1(C#N)CC=CC1
InChIInChI=1S/C13H13N/c1-11-6-2-3-7-12(11)13(10-14)8-4-5-9-13/h2-7H,8-9H2,1H3
InChIKeyWHBCNDSQVDTYDN-UHFFFAOYSA-N
MW183.25 g/mol
LogP3.11
Rot. Bonds1

About 1-(2-methylphenyl)cyclopent-3-ene-1-carbonitrile

1-(2-methylphenyl)cyclopent-3-ene-1-carbonitrile (PubChem CID 65353494) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-(2-methylphenyl)cyclopent-3-ene-1-carbonitrile.

Molecular Properties

Compound Name1-(2-methylphenyl)cyclopent-3-ene-1-carbonitrile
PubChem CID65353494
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name1-(2-methylphenyl)cyclopent-3-ene-1-carbonitrile
SMILESCc1ccccc1C1(C#N)CC=CC1
InChIInChI=1S/C13H13N/c1-11-6-2-3-7-12(11)13(10-14)8-4-5-9-13/h2-7H,8-9H2,1H3
InChIKeyWHBCNDSQVDTYDN-UHFFFAOYSA-N
XLogP3.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)cyclopent-3-ene-1-carbonitrile?
The IUPAC name of 1-(2-methylphenyl)cyclopent-3-ene-1-carbonitrile (CID 65353494) is 1-(2-methylphenyl)cyclopent-3-ene-1-carbonitrile.
What is the SMILES notation for 1-(2-methylphenyl)cyclopent-3-ene-1-carbonitrile?
The canonical SMILES for 1-(2-methylphenyl)cyclopent-3-ene-1-carbonitrile is Cc1ccccc1C1(C#N)CC=CC1.
What is the InChIKey of 1-(2-methylphenyl)cyclopent-3-ene-1-carbonitrile?
The InChIKey is WHBCNDSQVDTYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N/c1-11-6-2-3-7-12(11)13(10-14)8-4-5-9-13/h2-7H,8-9H2,1H3.
What are the key properties of 1-(2-methylphenyl)cyclopent-3-ene-1-carbonitrile?
1-(2-methylphenyl)cyclopent-3-ene-1-carbonitrile has a molecular weight of 183.25 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)cyclopent-3-ene-1-carbonitrile is sourced from PubChem (CID 65353494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).