3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile

C15H17N — CID 138984458

IUPAC3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile
SMILESCc1ccc(C2C3CCC(C3)C2C#N)cc1
InChIInChI=1S/C15H17N/c1-10-2-4-11(5-3-10)15-13-7-6-12(8-13)14(15)9-16/h2-5,12-15H,6-8H2,1H3
InChIKeyAVSSYBZGXMMTNQ-UHFFFAOYSA-N
MW211.31 g/mol
LogP3.65
Rot. Bonds1

About 3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile

3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 138984458) has the molecular formula C15H17N and a molecular weight of 211.31 g/mol. Its IUPAC name is 3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID138984458
Molecular FormulaC15H17N
Molecular Weight211.31 g/mol
Exact Mass211.14
IUPAC Name3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile
SMILESCc1ccc(C2C3CCC(C3)C2C#N)cc1
InChIInChI=1S/C15H17N/c1-10-2-4-11(5-3-10)15-13-7-6-12(8-13)14(15)9-16/h2-5,12-15H,6-8H2,1H3
InChIKeyAVSSYBZGXMMTNQ-UHFFFAOYSA-N
XLogP3.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile (CID 138984458) is 3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile is Cc1ccc(C2C3CCC(C3)C2C#N)cc1.
What is the InChIKey of 3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is AVSSYBZGXMMTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N/c1-10-2-4-11(5-3-10)15-13-7-6-12(8-13)14(15)9-16/h2-5,12-15H,6-8H2,1H3.
What are the key properties of 3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile?
3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 211.31 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 138984458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).