2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile

C9H7ClN2O2 — CID 171011619

IUPAC2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)c(C(=O)CCl)c1N
InChIInChI=1S/C9H7ClN2O2/c10-3-7(14)8-6(13)2-1-5(4-11)9(8)12/h1-2,13H,3,12H2
InChIKeyXZMTVKWWDKFWAG-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.27
Rot. Bonds2

About 2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile

2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile (PubChem CID 171011619) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile.

Molecular Properties

Compound Name2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile
PubChem CID171011619
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)c(C(=O)CCl)c1N
InChIInChI=1S/C9H7ClN2O2/c10-3-7(14)8-6(13)2-1-5(4-11)9(8)12/h1-2,13H,3,12H2
InChIKeyXZMTVKWWDKFWAG-UHFFFAOYSA-N
XLogP1.27
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171011750
3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile
CID 171020200
4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile
CID 171021852
2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile
CID 171019496
2,3-diamino-4-hydroxybenzonitrile
CID 171010799
1-(3-amino-2-chloro-6-hydroxyphenyl)-2-chloroethanone
CID 171022603
3-acetyl-2-chloro-4-hydroxybenzonitrile
CID 171008953
2,5-diamino-3-(2-chloroacetyl)benzonitrile
CID 171012540
2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile
CID 171028302
2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile
CID 171017953
3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile
CID 171012587
2-amino-5-(2-chloroacetyl)pyridine-3-carbonitrile
CID 15067145

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile?
The IUPAC name of 2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile (CID 171011619) is 2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile.
What is the SMILES notation for 2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile?
The canonical SMILES for 2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile is N#Cc1ccc(O)c(C(=O)CCl)c1N.
What is the InChIKey of 2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile?
The InChIKey is XZMTVKWWDKFWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c10-3-7(14)8-6(13)2-1-5(4-11)9(8)12/h1-2,13H,3,12H2.
What are the key properties of 2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile?
2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile has a molecular weight of 210.62 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile is sourced from PubChem (CID 171011619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).