2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid

C9H7ClFN3O4 — CID 169369073

IUPAC2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid
SMILESN/C(CCl)=N/c1c([N+](=O)[O-])ccc(F)c1C(=O)O
InChIInChI=1S/C9H7ClFN3O4/c10-3-6(12)13-8-5(14(17)18)2-1-4(11)7(8)9(15)16/h1-2H,3H2,(H2,12,13)(H,15,16)
InChIKeyCPIQYMZVZQLCFV-UHFFFAOYSA-N
MW275.62 g/mol
LogP1.66
Rot. Bonds4

About 2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid

2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid (PubChem CID 169369073) has the molecular formula C9H7ClFN3O4 and a molecular weight of 275.62 g/mol. Its IUPAC name is 2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid
PubChem CID169369073
Molecular FormulaC9H7ClFN3O4
Molecular Weight275.62 g/mol
Exact Mass275.01
IUPAC Name2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid
SMILESN/C(CCl)=N/c1c([N+](=O)[O-])ccc(F)c1C(=O)O
InChIInChI=1S/C9H7ClFN3O4/c10-3-6(12)13-8-5(14(17)18)2-1-4(11)7(8)9(15)16/h1-2H,3H2,(H2,12,13)(H,15,16)
InChIKeyCPIQYMZVZQLCFV-UHFFFAOYSA-N
XLogP1.66
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.62
LogP ≤ 51.66
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
2-[(1-amino-2-chloroethylidene)amino]-3,5-dinitrobenzoic acid
CID 169369450
4-[(1-amino-2-chloroethylidene)amino]-2-nitrobenzoic acid
CID 169365408
6-fluoro-2-iodo-3-nitrobenzoic acid
CID 131545530
2-chloro-N'-(3,4,6-trifluoro-2-nitrophenyl)ethanimidamide
CID 169369176
2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 131480552
3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide
CID 169368533
2,6-difluoro-3-nitrobenzamide
CID 2780101
4-[(1-amino-2-chloroethylidene)amino]-3-bromo-5-nitrobenzamide
CID 169366418
2-fluoro-6-nitrobenzoic acid
CID 603758
2,6-difluoro-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 79755848
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid?
The IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid (CID 169369073) is 2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid?
The canonical SMILES for 2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid is N/C(CCl)=N/c1c([N+](=O)[O-])ccc(F)c1C(=O)O.
What is the InChIKey of 2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid?
The InChIKey is CPIQYMZVZQLCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3O4/c10-3-6(12)13-8-5(14(17)18)2-1-4(11)7(8)9(15)16/h1-2H,3H2,(H2,12,13)(H,15,16).
What are the key properties of 2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid?
2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid has a molecular weight of 275.62 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-chloroethylidene)amino]-6-fluoro-3-nitrobenzoic acid is sourced from PubChem (CID 169369073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).