4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid

C12H10N4O4 — CID 106896435

IUPAC4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NCc2cccnn2)c1
InChIInChI=1S/C12H10N4O4/c17-12(18)8-3-4-11(16(19)20)10(6-8)13-7-9-2-1-5-14-15-9/h1-6,13H,7H2,(H,17,18)
InChIKeyHTIOMKYJRPQCHM-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.70
Rot. Bonds5

About 4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid

4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid (PubChem CID 106896435) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid
PubChem CID106896435
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NCc2cccnn2)c1
InChIInChI=1S/C12H10N4O4/c17-12(18)8-3-4-11(16(19)20)10(6-8)13-7-9-2-1-5-14-15-9/h1-6,13H,7H2,(H,17,18)
InChIKeyHTIOMKYJRPQCHM-UHFFFAOYSA-N
XLogP1.70
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106832706
2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid
CID 106896425
5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106832752
2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106896610
3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid
CID 82784162
3-nitro-N-(pyridazin-3-ylmethyl)pyridin-2-amine
CID 106832672
3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid
CID 172762433
3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid
CID 82769414
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
4-nitro-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 82784103
3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid
CID 106096887

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid?
The IUPAC name of 4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid (CID 106896435) is 4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid?
The canonical SMILES for 4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(NCc2cccnn2)c1.
What is the InChIKey of 4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid?
The InChIKey is HTIOMKYJRPQCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c17-12(18)8-3-4-11(16(19)20)10(6-8)13-7-9-2-1-5-14-15-9/h1-6,13H,7H2,(H,17,18).
What are the key properties of 4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid?
4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid has a molecular weight of 274.24 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 106896435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).