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

C9H8ClN3O4 — CID 169365509

IUPAC3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid
SMILESN/C(CCl)=N/c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClN3O4/c10-4-8(11)12-6-1-5(9(14)15)2-7(3-6)13(16)17/h1-3H,4H2,(H2,11,12)(H,14,15)
InChIKeyXXIWSSIFRKXQFZ-UHFFFAOYSA-N
MW257.63 g/mol
LogP1.52
Rot. Bonds4

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

3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid (PubChem CID 169365509) has the molecular formula C9H8ClN3O4 and a molecular weight of 257.63 g/mol. Its IUPAC name is 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid
PubChem CID169365509
Molecular FormulaC9H8ClN3O4
Molecular Weight257.63 g/mol
Exact Mass257.02
IUPAC Name3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid
SMILESN/C(CCl)=N/c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClN3O4/c10-4-8(11)12-6-1-5(9(14)15)2-7(3-6)13(16)17/h1-3H,4H2,(H2,11,12)(H,14,15)
InChIKeyXXIWSSIFRKXQFZ-UHFFFAOYSA-N
XLogP1.52
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 51.52
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

ethyl 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoate
CID 169365928
2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide
CID 169366207
3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid
CID 169365421
3-nitro-5-nitrosobenzoic acid
CID 57413413
2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid
CID 169369450
4-[(1-amino-2-chloroethylidene)amino]-2-nitrobenzoic acid
CID 169365408
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
2-chloro-N'-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]ethanimidamide
CID 169366838
2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide
CID 169367607
4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid
CID 169367020
3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol
CID 173441540
3,5-dinitrobenzoic acid;piperazine
CID 54602431

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid?
The IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid (CID 169365509) is 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid?
The canonical SMILES for 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid is N/C(CCl)=N/c1cc(C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid?
The InChIKey is XXIWSSIFRKXQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O4/c10-4-8(11)12-6-1-5(9(14)15)2-7(3-6)13(16)17/h1-3H,4H2,(H2,11,12)(H,14,15).
What are the key properties of 3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid?
3-[(1-amino-2-chloroethylidene)amino]-5-nitrobenzoic acid has a molecular weight of 257.63 g/mol, XLogP of 1.52, 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]-5-nitrobenzoic acid is sourced from PubChem (CID 169365509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).