5-(4-methylphenyl)pent-4-enenitrile

C12H13N — CID 174636399

IUPAC5-(4-methylphenyl)pent-4-enenitrile
SMILESCc1ccc(C=CCCC#N)cc1
InChIInChI=1S/C12H13N/c1-11-6-8-12(9-7-11)5-3-2-4-10-13/h3,5-9H,2,4H2,1H3
InChIKeyALTBOUAUEJVXCS-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.31
Rot. Bonds3

About 5-(4-methylphenyl)pent-4-enenitrile

5-(4-methylphenyl)pent-4-enenitrile (PubChem CID 174636399) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 5-(4-methylphenyl)pent-4-enenitrile.

Molecular Properties

Compound Name5-(4-methylphenyl)pent-4-enenitrile
PubChem CID174636399
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name5-(4-methylphenyl)pent-4-enenitrile
SMILESCc1ccc(C=CCCC#N)cc1
InChIInChI=1S/C12H13N/c1-11-6-8-12(9-7-11)5-3-2-4-10-13/h3,5-9H,2,4H2,1H3
InChIKeyALTBOUAUEJVXCS-UHFFFAOYSA-N
XLogP3.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)pent-4-enenitrile?
The IUPAC name of 5-(4-methylphenyl)pent-4-enenitrile (CID 174636399) is 5-(4-methylphenyl)pent-4-enenitrile.
What is the SMILES notation for 5-(4-methylphenyl)pent-4-enenitrile?
The canonical SMILES for 5-(4-methylphenyl)pent-4-enenitrile is Cc1ccc(C=CCCC#N)cc1.
What is the InChIKey of 5-(4-methylphenyl)pent-4-enenitrile?
The InChIKey is ALTBOUAUEJVXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-11-6-8-12(9-7-11)5-3-2-4-10-13/h3,5-9H,2,4H2,1H3.
What are the key properties of 5-(4-methylphenyl)pent-4-enenitrile?
5-(4-methylphenyl)pent-4-enenitrile has a molecular weight of 171.24 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)pent-4-enenitrile is sourced from PubChem (CID 174636399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).