(Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile

C11H10ClN — CID 138683292

IUPAC(Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile
SMILESC/C(=C/C#N)c1ccc(C)cc1Cl
InChIInChI=1S/C11H10ClN/c1-8-3-4-10(11(12)7-8)9(2)5-6-13/h3-5,7H,1-2H3/b9-5-
InChIKeyQIBPVNPRJKCOFP-UITAMQMPSA-N
MW191.66 g/mol
LogP3.58
Rot. Bonds1

About (Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile

(Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile (PubChem CID 138683292) has the molecular formula C11H10ClN and a molecular weight of 191.66 g/mol. Its IUPAC name is (Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile
PubChem CID138683292
Molecular FormulaC11H10ClN
Molecular Weight191.66 g/mol
Exact Mass191.05
IUPAC Name(Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile
SMILESC/C(=C/C#N)c1ccc(C)cc1Cl
InChIInChI=1S/C11H10ClN/c1-8-3-4-10(11(12)7-8)9(2)5-6-13/h3-5,7H,1-2H3/b9-5-
InChIKeyQIBPVNPRJKCOFP-UITAMQMPSA-N
XLogP3.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 53.58
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-(2,5-dimethylphenyl)but-2-enenitrile
CID 46919401
(E)-3-(2,6-dichlorophenyl)but-2-enenitrile
CID 166114555
2-chloro-N-(4-cyanophenyl)-4-methylbenzamide
CID 885545
1-(2-chloro-4-methylphenyl)ethenamine
CID 142112341
3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922574
2-chloro-N,4-dimethylbenzamide;ethane
CID 143942674
2-chloro-N-(3-cyanopropyl)-4-methylbenzamide
CID 103581973
2-chloro-N-(5-chloro-2-cyanophenyl)-4-methylbenzamide
CID 106861258
(E)-3-(2-aminophenyl)but-2-enenitrile
CID 12520881
3-(2-fluorophenyl)but-2-enenitrile
CID 76913879
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347
1-(2-chloro-4-methylphenyl)-N,N-dimethylethenamine
CID 167033688

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile?
The IUPAC name of (Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile (CID 138683292) is (Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile?
The canonical SMILES for (Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile is C/C(=C/C#N)c1ccc(C)cc1Cl.
What is the InChIKey of (Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile?
The InChIKey is QIBPVNPRJKCOFP-UITAMQMPSA-N. The full InChI is InChI=1S/C11H10ClN/c1-8-3-4-10(11(12)7-8)9(2)5-6-13/h3-5,7H,1-2H3/b9-5-.
What are the key properties of (Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile?
(Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile has a molecular weight of 191.66 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile is sourced from PubChem (CID 138683292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).