2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid

C9H7ClN4O6 — CID 169369450

IUPAC2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid
SMILESN/C(CCl)=N/c1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN4O6/c10-3-7(11)12-8-5(9(15)16)1-4(13(17)18)2-6(8)14(19)20/h1-2H,3H2,(H2,11,12)(H,15,16)
InChIKeyOHCDPGQWIMBRQD-UHFFFAOYSA-N
MW302.63 g/mol
LogP1.43
Rot. Bonds5

About 2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid

2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid (PubChem CID 169369450) has the molecular formula C9H7ClN4O6 and a molecular weight of 302.63 g/mol. Its IUPAC name is 2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid
PubChem CID169369450
Molecular FormulaC9H7ClN4O6
Molecular Weight302.63 g/mol
Exact Mass302.01
IUPAC Name2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid
SMILESN/C(CCl)=N/c1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN4O6/c10-3-7(11)12-8-5(9(15)16)1-4(13(17)18)2-6(8)14(19)20/h1-2H,3H2,(H2,11,12)(H,15,16)
InChIKeyOHCDPGQWIMBRQD-UHFFFAOYSA-N
XLogP1.43
TPSA161.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.63
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid 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

4-[(1-amino-2-chloroethylidene)amino]-2-nitrobenzoic acid
CID 169365408
3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid
CID 169365509
4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide
CID 169366418
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide
CID 169366207
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800
3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide
CID 169368533
2,4,6-trinitrobenzoic acid
CID 8518
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid
CID 2834890
ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate
CID 169365928
3-carbamoyl-2-methyl-5-nitrobenzoic acid
CID 66586686

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid?
The IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid (CID 169369450) is 2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid.
What is the SMILES notation for 2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid?
The canonical SMILES for 2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid is N/C(CCl)=N/c1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid?
The InChIKey is OHCDPGQWIMBRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O6/c10-3-7(11)12-8-5(9(15)16)1-4(13(17)18)2-6(8)14(19)20/h1-2H,3H2,(H2,11,12)(H,15,16).
What are the key properties of 2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid?
2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid has a molecular weight of 302.63 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid is sourced from PubChem (CID 169369450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).