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

C9H6BrN3O3 — CID 171014112

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

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

3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile (PubChem CID 171014112) has the molecular formula C9H6BrN3O3 and a molecular weight of 284.07 g/mol. Its IUPAC name is 3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile
PubChem CID171014112
Molecular FormulaC9H6BrN3O3
Molecular Weight284.07 g/mol
Exact Mass282.96
IUPAC Name3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile
SMILESN#Cc1cc(C(=O)CBr)cc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H6BrN3O3/c10-3-8(14)5-1-6(4-11)9(13(15)16)7(12)2-5/h1-2H,3,12H2
InChIKeyIIIYDNYYNUHLID-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'}

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Related Compounds

5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile
CID 171027411
2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile
CID 13355787
2-amino-4-(2-bromoacetyl)-6-chlorobenzonitrile
CID 171018851
methyl 2-(3-amino-5-cyano-4-nitrophenyl)acetate
CID 171012954
3-(3-amino-5-cyano-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 122064710
3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile
CID 171014382
5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile
CID 21459065
2-(2-bromoacetyl)-5-nitrobenzonitrile
CID 88928904
5-bromo-3-fluoro-2-nitrobenzonitrile
CID 131028788
1-(6-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018861
1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018099
2-(2-bromoacetyl)-5-iodo-4-nitrobenzonitrile
CID 171025621

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile?
The IUPAC name of 3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile (CID 171014112) is 3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile.
What is the SMILES notation for 3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile?
The canonical SMILES for 3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile is N#Cc1cc(C(=O)CBr)cc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile?
The InChIKey is IIIYDNYYNUHLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O3/c10-3-8(14)5-1-6(4-11)9(13(15)16)7(12)2-5/h1-2H,3,12H2.
What are the key properties of 3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile?
3-amino-5-(2-bromoacetyl)-2-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-5-(2-bromoacetyl)-2-nitrobenzonitrile is sourced from PubChem (CID 171014112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).