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

C10H9ClN2O2 — CID 131859135

IUPAC2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(Cl)cc1C(=O)C(N)C#N
InChIInChI=1S/C10H9ClN2O2/c1-15-9-3-2-6(11)4-7(9)10(14)8(13)5-12/h2-4,8H,13H2,1H3
InChIKeyBXGWRVBUYKRSAT-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.38
Rot. Bonds3

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

2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 131859135) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
PubChem CID131859135
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(Cl)cc1C(=O)C(N)C#N
InChIInChI=1S/C10H9ClN2O2/c1-15-9-3-2-6(11)4-7(9)10(14)8(13)5-12/h2-4,8H,13H2,1H3
InChIKeyBXGWRVBUYKRSAT-UHFFFAOYSA-N
XLogP1.38
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 43157301
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CID 43333812
2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone
CID 116863835
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 104544879
3-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43157101
5-chloro-2-methoxybenzoate
CID 6933314
5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide
CID 47402460
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
(5-chloro-2-methoxyphenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339633
2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile
CID 82080163
5-chloro-N-(2-cyanopropyl)-N-ethyl-2-methoxybenzamide
CID 54988535
1-(5-chloro-2-methoxyphenyl)-2-pyridin-2-ylpropan-1-one
CID 66448751

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile (CID 131859135) is 2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile is COc1ccc(Cl)cc1C(=O)C(N)C#N.
What is the InChIKey of 2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is BXGWRVBUYKRSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-15-9-3-2-6(11)4-7(9)10(14)8(13)5-12/h2-4,8H,13H2,1H3.
What are the key properties of 2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile?
2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 224.65 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 131859135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).