3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile

C9H6BrN3O3 — CID 171014382

IUPAC3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile
SMILESN#Cc1cc(N)c(C(=O)CBr)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6BrN3O3/c10-3-8(14)9-6(12)1-5(4-11)2-7(9)13(15)16/h1-2H,3,12H2
InChIKeyZAETZHGSCRMMMB-UHFFFAOYSA-N
MW284.07 g/mol
LogP1.63
Rot. Bonds3

About 3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile

3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile (PubChem CID 171014382) has the molecular formula C9H6BrN3O3 and a molecular weight of 284.07 g/mol. Its IUPAC name is 3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile
PubChem CID171014382
Molecular FormulaC9H6BrN3O3
Molecular Weight284.07 g/mol
Exact Mass282.96
IUPAC Name3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile
SMILESN#Cc1cc(N)c(C(=O)CBr)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6BrN3O3/c10-3-8(14)9-6(12)1-5(4-11)2-7(9)13(15)16/h1-2H,3,12H2
InChIKeyZAETZHGSCRMMMB-UHFFFAOYSA-N
XLogP1.63
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-amino-4-hydroxy-6-nitrophenyl)-2-bromoethanone
CID 171023026
3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile
CID 171014112
3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171011550
bis[(2-bromo-4-cyano-6-nitrophenyl)methyl] carbonate
CID 57043099
2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile
CID 171025784
4-amino-3-nitrobenzonitrile
CID 595901
3-amino-4-nitrobenzonitrile
CID 11491982
methyl 4-cyano-2-iodo-6-nitrobenzoate
CID 131465533
2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone
CID 131371990
3-(bromomethyl)-4-fluoro-5-nitrobenzonitrile
CID 64770350
1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone
CID 171022950
2-(2-bromoacetyl)-5-iodo-4-nitrobenzonitrile
CID 171025621

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile?
The IUPAC name of 3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile (CID 171014382) is 3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile.
What is the SMILES notation for 3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile?
The canonical SMILES for 3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile is N#Cc1cc(N)c(C(=O)CBr)c([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile?
The InChIKey is ZAETZHGSCRMMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O3/c10-3-8(14)9-6(12)1-5(4-11)2-7(9)13(15)16/h1-2H,3,12H2.
What are the key properties of 3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile?
3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile has a molecular weight of 284.07 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile is sourced from PubChem (CID 171014382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).