(E)-3-(4-methylphenyl)prop-2-enenitrile

C10H9N — CID 5463088

IUPAC(E)-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C=C/C#N)cc1
InChIInChI=1S/C10H9N/c1-9-4-6-10(7-5-9)3-2-8-11/h2-7H,1H3/b3-2+
InChIKeyWHECQDVQLPVCRX-NSCUHMNNSA-N
MW143.19 g/mol
LogP2.53
Rot. Bonds1

About (E)-3-(4-methylphenyl)prop-2-enenitrile

(E)-3-(4-methylphenyl)prop-2-enenitrile (PubChem CID 5463088) has the molecular formula C10H9N and a molecular weight of 143.19 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)prop-2-enenitrile
PubChem CID5463088
Molecular FormulaC10H9N
Molecular Weight143.19 g/mol
Exact Mass143.07
IUPAC Name(E)-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C=C/C#N)cc1
InChIInChI=1S/C10H9N/c1-9-4-6-10(7-5-9)3-2-8-11/h2-7H,1H3/b3-2+
InChIKeyWHECQDVQLPVCRX-NSCUHMNNSA-N
XLogP2.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-methylphenyl)prop-2-enenitrile (CID 5463088) is (E)-3-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C=C/C#N)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is WHECQDVQLPVCRX-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9N/c1-9-4-6-10(7-5-9)3-2-8-11/h2-7H,1H3/b3-2+.
What are the key properties of (E)-3-(4-methylphenyl)prop-2-enenitrile?
(E)-3-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 143.19 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 5463088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).