3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile

C11H10ClNO2 — CID 43157301

IUPAC3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
SMILESCOc1ccc(Cl)cc1C(=O)C(C)C#N
InChIInChI=1S/C11H10ClNO2/c1-7(6-13)11(14)9-5-8(12)3-4-10(9)15-2/h3-5,7H,1-2H3
InChIKeyFOBDFYBBEXQCCO-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.69
Rot. Bonds3

About 3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile

3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile (PubChem CID 43157301) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
PubChem CID43157301
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
SMILESCOc1ccc(Cl)cc1C(=O)C(C)C#N
InChIInChI=1S/C11H10ClNO2/c1-7(6-13)11(14)9-5-8(12)3-4-10(9)15-2/h3-5,7H,1-2H3
InChIKeyFOBDFYBBEXQCCO-UHFFFAOYSA-N
XLogP2.69
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
CID 131859135
3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile
CID 43157311
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 104544879
3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333812
2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone
CID 116863835
5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide
CID 47402460
3-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43157101
5-chloro-2-methoxybenzoate
CID 6933314
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180
3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 81284109
5-chloro-N-(2-cyanopropyl)-N-ethyl-2-methoxybenzamide
CID 54988535
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile (CID 43157301) is 3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile is COc1ccc(Cl)cc1C(=O)C(C)C#N.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile?
The InChIKey is FOBDFYBBEXQCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-7(6-13)11(14)9-5-8(12)3-4-10(9)15-2/h3-5,7H,1-2H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile?
3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile has a molecular weight of 223.66 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 43157301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).