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

C9H6ClN — CID 5371673

IUPAC(E)-3-(4-chlorophenyl)prop-2-enenitrile
SMILESN#C/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6H/b2-1+
InChIKeyPPCNBCKABHGVMX-OWOJBTEDSA-N
MW163.61 g/mol
LogP2.88
Rot. Bonds1

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

(E)-3-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 5371673) has the molecular formula C9H6ClN and a molecular weight of 163.61 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)prop-2-enenitrile
PubChem CID5371673
Molecular FormulaC9H6ClN
Molecular Weight163.61 g/mol
Exact Mass163.02
IUPAC Name(E)-3-(4-chlorophenyl)prop-2-enenitrile
SMILESN#C/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6H/b2-1+
InChIKeyPPCNBCKABHGVMX-OWOJBTEDSA-N
XLogP2.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.61
LogP ≤ 52.88
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-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-chlorophenyl)prop-2-enenitrile (CID 5371673) is (E)-3-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-chlorophenyl)prop-2-enenitrile is N#C/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is PPCNBCKABHGVMX-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6H/b2-1+.
What are the key properties of (E)-3-(4-chlorophenyl)prop-2-enenitrile?
(E)-3-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 163.61 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 5371673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).