3-(2-chlorophenyl)but-2-enenitrile

C10H8ClN — CID 76913812

IUPAC3-(2-chlorophenyl)but-2-enenitrile
SMILESCC(=CC#N)c1ccccc1Cl
InChIInChI=1S/C10H8ClN/c1-8(6-7-12)9-4-2-3-5-10(9)11/h2-6H,1H3
InChIKeyZDTADGWLLOXRNM-UHFFFAOYSA-N
MW177.63 g/mol
LogP3.27
Rot. Bonds1

About 3-(2-chlorophenyl)but-2-enenitrile

3-(2-chlorophenyl)but-2-enenitrile (PubChem CID 76913812) has the molecular formula C10H8ClN and a molecular weight of 177.63 g/mol. Its IUPAC name is 3-(2-chlorophenyl)but-2-enenitrile.

Molecular Properties

Compound Name3-(2-chlorophenyl)but-2-enenitrile
PubChem CID76913812
Molecular FormulaC10H8ClN
Molecular Weight177.63 g/mol
Exact Mass177.03
IUPAC Name3-(2-chlorophenyl)but-2-enenitrile
SMILESCC(=CC#N)c1ccccc1Cl
InChIInChI=1S/C10H8ClN/c1-8(6-7-12)9-4-2-3-5-10(9)11/h2-6H,1H3
InChIKeyZDTADGWLLOXRNM-UHFFFAOYSA-N
XLogP3.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 53.27
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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Related Compounds

(E)-3-(2,6-dichlorophenyl)but-2-enenitrile
CID 166114555
3,3-bis(2-chlorophenyl)prop-2-enenitrile
CID 166114490
(E)-3-(2-aminophenyl)but-2-enenitrile
CID 12520881
3-(2-fluorophenyl)but-2-enenitrile
CID 76913879
(Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile
CID 138683292
2-(2-chlorophenyl)prop-1-en-1-amine
CID 174405971
(Z)-3-chloro-3-(2,3-dichlorophenyl)prop-2-enenitrile
CID 43155466
2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile
CID 22308706
(E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide
CID 98510073
(E)-4-(2-chlorophenyl)pent-3-en-1-amine
CID 82076101
1-(5-bromopent-2-en-2-yl)-2-chlorobenzene
CID 79018892
(Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide
CID 86904225

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)but-2-enenitrile?
The IUPAC name of 3-(2-chlorophenyl)but-2-enenitrile (CID 76913812) is 3-(2-chlorophenyl)but-2-enenitrile.
What is the SMILES notation for 3-(2-chlorophenyl)but-2-enenitrile?
The canonical SMILES for 3-(2-chlorophenyl)but-2-enenitrile is CC(=CC#N)c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)but-2-enenitrile?
The InChIKey is ZDTADGWLLOXRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN/c1-8(6-7-12)9-4-2-3-5-10(9)11/h2-6H,1H3.
What are the key properties of 3-(2-chlorophenyl)but-2-enenitrile?
3-(2-chlorophenyl)but-2-enenitrile has a molecular weight of 177.63 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)but-2-enenitrile is sourced from PubChem (CID 76913812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).