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

C9H9ClN4O3 — CID 169368533

IUPAC3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(/N=C(/N)CCl)c1
InChIInChI=1S/C9H9ClN4O3/c10-4-8(11)13-6-3-5(9(12)15)1-2-7(6)14(16)17/h1-3H,4H2,(H2,11,13)(H2,12,15)
InChIKeyZMYSMNYLJBQSBN-UHFFFAOYSA-N
MW256.65 g/mol
LogP0.92
Rot. Bonds4

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

3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide (PubChem CID 169368533) has the molecular formula C9H9ClN4O3 and a molecular weight of 256.65 g/mol. Its IUPAC name is 3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide
PubChem CID169368533
Molecular FormulaC9H9ClN4O3
Molecular Weight256.65 g/mol
Exact Mass256.04
IUPAC Name3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(/N=C(/N)CCl)c1
InChIInChI=1S/C9H9ClN4O3/c10-4-8(11)13-6-3-5(9(12)15)1-2-7(6)14(16)17/h1-3H,4H2,(H2,11,13)(H2,12,15)
InChIKeyZMYSMNYLJBQSBN-UHFFFAOYSA-N
XLogP0.92
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.65
LogP ≤ 50.92
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

4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide
CID 169366418
3-ethyl-4-nitrobenzamide
CID 67525718
3-fluoro-4-nitrobenzamide
CID 11423967
2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide
CID 169369027
4-[(1-amino-2-chloroethylidene)amino]-2-nitrobenzoic acid
CID 169365408
ethane;4-methyl-3-nitrobenzamide
CID 143806264
3-fluoro-4-nitrobenzamide;urea
CID 162262537
N'-(2-bromo-4-nitrophenyl)-2-chloroethanimidamide
CID 169365087
4-ethyl-3-nitrobenzamide
CID 57169483
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide?
The IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide (CID 169368533) is 3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide.
What is the SMILES notation for 3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide?
The canonical SMILES for 3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide is NC(=O)c1ccc([N+](=O)[O-])c(/N=C(/N)CCl)c1.
What is the InChIKey of 3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide?
The InChIKey is ZMYSMNYLJBQSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O3/c10-4-8(11)13-6-3-5(9(12)15)1-2-7(6)14(16)17/h1-3H,4H2,(H2,11,13)(H2,12,15).
What are the key properties of 3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide?
3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide has a molecular weight of 256.65 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide is sourced from PubChem (CID 169368533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).