2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile

C9H6BrClN2O — CID 13355787

IUPAC2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile
SMILESN#Cc1cc(C(=O)CBr)cc(Cl)c1N
InChIInChI=1S/C9H6BrClN2O/c10-3-8(14)5-1-6(4-12)9(13)7(11)2-5/h1-2H,3,13H2
InChIKeyQKOMHRVKHMSJRC-UHFFFAOYSA-N
MW273.52 g/mol
LogP2.37
Rot. Bonds2

About 2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile

2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile (PubChem CID 13355787) has the molecular formula C9H6BrClN2O and a molecular weight of 273.52 g/mol. Its IUPAC name is 2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile.

Molecular Properties

Compound Name2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile
PubChem CID13355787
Molecular FormulaC9H6BrClN2O
Molecular Weight273.52 g/mol
Exact Mass271.94
IUPAC Name2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile
SMILESN#Cc1cc(C(=O)CBr)cc(Cl)c1N
InChIInChI=1S/C9H6BrClN2O/c10-3-8(14)5-1-6(4-12)9(13)7(11)2-5/h1-2H,3,13H2
InChIKeyQKOMHRVKHMSJRC-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-4-(2-bromoacetyl)-6-chlorobenzonitrile
CID 171018851
1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone
CID 13355701
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone
CID 13355521
3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile
CID 171014112
5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile
CID 21459065
5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227
5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019624
5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
CID 171025343
2-amino-3-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171011750
5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile
CID 171027411
2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile
CID 13355676
6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile
CID 171018913

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile?
The IUPAC name of 2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile (CID 13355787) is 2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile.
What is the SMILES notation for 2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile?
The canonical SMILES for 2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile is N#Cc1cc(C(=O)CBr)cc(Cl)c1N.
What is the InChIKey of 2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile?
The InChIKey is QKOMHRVKHMSJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2O/c10-3-8(14)5-1-6(4-12)9(13)7(11)2-5/h1-2H,3,13H2.
What are the key properties of 2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile?
2-amino-5-(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 2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile is sourced from PubChem (CID 13355787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).