4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide

C9H8BrClN4O3 — CID 169366418

IUPAC4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide
SMILESNC(=O)c1cc(Br)c(/N=C(/N)CCl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8BrClN4O3/c10-5-1-4(9(13)16)2-6(15(17)18)8(5)14-7(12)3-11/h1-2H,3H2,(H2,12,14)(H2,13,16)
InChIKeyBUTPXLREQMNXCD-UHFFFAOYSA-N
MW335.55 g/mol
LogP1.68
Rot. Bonds4

About 4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide

4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide (PubChem CID 169366418) has the molecular formula C9H8BrClN4O3 and a molecular weight of 335.55 g/mol. Its IUPAC name is 4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide.

Molecular Properties

Compound Name4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide
PubChem CID169366418
Molecular FormulaC9H8BrClN4O3
Molecular Weight335.55 g/mol
Exact Mass333.95
IUPAC Name4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide
SMILESNC(=O)c1cc(Br)c(/N=C(/N)CCl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8BrClN4O3/c10-5-1-4(9(13)16)2-6(15(17)18)8(5)14-7(12)3-11/h1-2H,3H2,(H2,12,14)(H2,13,16)
InChIKeyBUTPXLREQMNXCD-UHFFFAOYSA-N
XLogP1.68
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.55
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

N'-(2-bromo-3,4-difluoro-6-nitrophenyl)-2-chloroethanimidamide
CID 169369118
3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide
CID 169368533
2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide
CID 169367133
2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid
CID 169369450
3-bromo-5-nitro-4-(propylamino)benzamide
CID 147751999
N'-(2-bromo-4-nitrophenyl)-2-chloroethanimidamide
CID 169365087
3-bromo-4-formamido-5-nitrobenzamide
CID 168654272
2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid
CID 169369073
N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide
CID 169366114
4-[(1-amino-2-chloroethylidene)amino]-2-nitrobenzoic acid
CID 169365408
2-chloro-N'-(3,4,6-trifluoro-2-nitrophenyl)ethanimidamide
CID 169369176
4-chloro-3-hydroxy-5-nitrobenzamide;molecular hydrogen
CID 176693426

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide?
The IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide (CID 169366418) is 4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide.
What is the SMILES notation for 4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide?
The canonical SMILES for 4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide is NC(=O)c1cc(Br)c(/N=C(/N)CCl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide?
The InChIKey is BUTPXLREQMNXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN4O3/c10-5-1-4(9(13)16)2-6(15(17)18)8(5)14-7(12)3-11/h1-2H,3H2,(H2,12,14)(H2,13,16).
What are the key properties of 4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide?
4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide has a molecular weight of 335.55 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide is sourced from PubChem (CID 169366418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).