4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile

C9H6Cl2N2O — CID 171021852

IUPAC4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile
SMILESN#Cc1ccc(N)c(C(=O)CCl)c1Cl
InChIInChI=1S/C9H6Cl2N2O/c10-3-7(14)8-6(13)2-1-5(4-12)9(8)11/h1-2H,3,13H2
InChIKeyOLGBVOZWBVTDNV-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.22
Rot. Bonds2

About 4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile

4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile (PubChem CID 171021852) has the molecular formula C9H6Cl2N2O and a molecular weight of 229.07 g/mol. Its IUPAC name is 4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile.

Molecular Properties

Compound Name4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile
PubChem CID171021852
Molecular FormulaC9H6Cl2N2O
Molecular Weight229.07 g/mol
Exact Mass227.99
IUPAC Name4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile
SMILESN#Cc1ccc(N)c(C(=O)CCl)c1Cl
InChIInChI=1S/C9H6Cl2N2O/c10-3-7(14)8-6(13)2-1-5(4-12)9(8)11/h1-2H,3,13H2
InChIKeyOLGBVOZWBVTDNV-UHFFFAOYSA-N
XLogP2.22
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-chloro-3-cyanobenzoic acid
CID 171018725
2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile
CID 171011619
3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile
CID 171012587
2-(6-amino-2-chloro-3-cyanophenyl)acetic acid
CID 171021725
1-(3-amino-2-chloro-6-hydroxyphenyl)-2-chloroethanone
CID 171022603
1-(6-amino-3-chloro-2-fluorophenyl)-2-chloroethanone
CID 171021253
4,5-diamino-2-(2-chloroacetyl)benzonitrile
CID 171012333
4-amino-2-chloro-5-(2-chloroacetyl)benzonitrile
CID 171017962
3-acetyl-2-chloro-4-hydroxybenzonitrile
CID 171008953
3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile
CID 171020200
2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile
CID 171017953
2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile
CID 171028302

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile?
The IUPAC name of 4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile (CID 171021852) is 4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile.
What is the SMILES notation for 4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile?
The canonical SMILES for 4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile is N#Cc1ccc(N)c(C(=O)CCl)c1Cl.
What is the InChIKey of 4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile?
The InChIKey is OLGBVOZWBVTDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2O/c10-3-7(14)8-6(13)2-1-5(4-12)9(8)11/h1-2H,3,13H2.
What are the key properties of 4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile?
4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile has a molecular weight of 229.07 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-3-(2-chloroacetyl)benzonitrile is sourced from PubChem (CID 171021852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).