2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile

C9H6BrClN2O — CID 171018851

IUPAC2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile
SMILESN#Cc1c(N)cc(C(=O)CBr)cc1Cl
InChIInChI=1S/C9H6BrClN2O/c10-3-9(14)5-1-7(11)6(4-12)8(13)2-5/h1-2H,3,13H2
InChIKeyWAZSJRNLWLWPQH-UHFFFAOYSA-N
MW273.52 g/mol
LogP2.37
Rot. Bonds2

About 2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile

2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile (PubChem CID 171018851) has the molecular formula C9H6BrClN2O and a molecular weight of 273.52 g/mol. Its IUPAC name is 2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile
PubChem CID171018851
Molecular FormulaC9H6BrClN2O
Molecular Weight273.52 g/mol
Exact Mass271.94
IUPAC Name2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile
SMILESN#Cc1c(N)cc(C(=O)CBr)cc1Cl
InChIInChI=1S/C9H6BrClN2O/c10-3-9(14)5-1-7(11)6(4-12)8(13)2-5/h1-2H,3,13H2
InChIKeyWAZSJRNLWLWPQH-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

2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile
CID 13355787
6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile
CID 171018913
3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile
CID 171014112
2-amino-6-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171012382
1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone
CID 13355701
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone
CID 13355521
5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile
CID 21459065
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile
CID 171011105
1-(4-amino-2,5-dichlorophenyl)-2-bromoethanone
CID 171013966
2-amino-6-chloro-4-nitrobenzonitrile
CID 171015340
1-(4-amino-2,6-dichlorophenyl)-2-bromoethanone
CID 171014015

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile?
The IUPAC name of 2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile (CID 171018851) is 2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile.
What is the SMILES notation for 2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile?
The canonical SMILES for 2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile is N#Cc1c(N)cc(C(=O)CBr)cc1Cl.
What is the InChIKey of 2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile?
The InChIKey is WAZSJRNLWLWPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2O/c10-3-9(14)5-1-7(11)6(4-12)8(13)2-5/h1-2H,3,13H2.
What are the key properties of 2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile?
2-amino-4-(2-bromoacetyl)-6-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 2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile is sourced from PubChem (CID 171018851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).