4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid

C12H8ClN3O4 — CID 70689067

IUPAC4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H8ClN3O4/c13-10-6-5-9(16(19)20)11(15-10)14-8-3-1-7(2-4-8)12(17)18/h1-6H,(H,14,15)(H,17,18)
InChIKeyBRIZYCGAWYBLCJ-UHFFFAOYSA-N
MW293.67 g/mol
LogP3.09
Rot. Bonds4

About 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid

4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid (PubChem CID 70689067) has the molecular formula C12H8ClN3O4 and a molecular weight of 293.67 g/mol. Its IUPAC name is 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid
PubChem CID70689067
Molecular FormulaC12H8ClN3O4
Molecular Weight293.67 g/mol
Exact Mass293.02
IUPAC Name4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H8ClN3O4/c13-10-6-5-9(16(19)20)11(15-10)14-8-3-1-7(2-4-8)12(17)18/h1-6H,(H,14,15)(H,17,18)
InChIKeyBRIZYCGAWYBLCJ-UHFFFAOYSA-N
XLogP3.09
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366553
6-chloro-N-(4-chlorophenyl)-3-nitropyridin-2-amine
CID 43330290
6-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 43330264
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid
CID 115321182
1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617217
6-chloro-N-[4-(difluoromethoxy)phenyl]-3-nitropyridin-2-amine
CID 43330240
4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid
CID 79826488
1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366441
N-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxybenzamide
CID 104820312
[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate
CID 87349191
N-(3-bromo-4-fluorophenyl)-6-chloro-3-nitropyridin-2-amine
CID 113452360
N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine
CID 21329321

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid?
The IUPAC name of 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid (CID 70689067) is 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid?
The canonical SMILES for 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid is O=C(O)c1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid?
The InChIKey is BRIZYCGAWYBLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O4/c13-10-6-5-9(16(19)20)11(15-10)14-8-3-1-7(2-4-8)12(17)18/h1-6H,(H,14,15)(H,17,18).
What are the key properties of 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid?
4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid has a molecular weight of 293.67 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 70689067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).