6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile

C9H6BrClN2O — CID 171018913

IUPAC6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile
SMILESN#Cc1c(N)ccc(Cl)c1C(=O)CBr
InChIInChI=1S/C9H6BrClN2O/c10-3-8(14)9-5(4-12)7(13)2-1-6(9)11/h1-2H,3,13H2
InChIKeyHHCGJPCIIMPOLY-UHFFFAOYSA-N
MW273.52 g/mol
LogP2.37
Rot. Bonds2

About 6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile

6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile (PubChem CID 171018913) has the molecular formula C9H6BrClN2O and a molecular weight of 273.52 g/mol. Its IUPAC name is 6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile.

Molecular Properties

Compound Name6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile
PubChem CID171018913
Molecular FormulaC9H6BrClN2O
Molecular Weight273.52 g/mol
Exact Mass271.94
IUPAC Name6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile
SMILESN#Cc1c(N)ccc(Cl)c1C(=O)CBr
InChIInChI=1S/C9H6BrClN2O/c10-3-8(14)9-5(4-12)7(13)2-1-6(9)11/h1-2H,3,13H2
InChIKeyHHCGJPCIIMPOLY-UHFFFAOYSA-N
XLogP2.37
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.52
LogP ≤ 52.37
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-(2-bromoacetyl)-3-fluorobenzonitrile
CID 171011105
1-(3-amino-2-bromo-6-chlorophenyl)-2-bromoethanone
CID 171012372
2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile
CID 171018851
2-bromo-1-(2,3,6-trichlorophenyl)ethanone
CID 82629678
1-(2-amino-6-bromo-3-chlorophenyl)-2-bromoethanone
CID 171012100
1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone
CID 171022483
1-(4-amino-2,6-dichlorophenyl)-2-bromoethanone
CID 171014015
6-amino-3-chloro-2-(cyanomethyl)benzonitrile
CID 171021926
2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile
CID 13355787
2-amino-3-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171011750
3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile
CID 171012587
2-amino-6-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171012382

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile?
The IUPAC name of 6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile (CID 171018913) is 6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile.
What is the SMILES notation for 6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile?
The canonical SMILES for 6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile is N#Cc1c(N)ccc(Cl)c1C(=O)CBr.
What is the InChIKey of 6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile?
The InChIKey is HHCGJPCIIMPOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2O/c10-3-8(14)9-5(4-12)7(13)2-1-6(9)11/h1-2H,3,13H2.
What are the key properties of 6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile?
6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile has a molecular weight of 273.52 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile is sourced from PubChem (CID 171018913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).