2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid

C12H9FN4O4 — CID 106896425

IUPAC2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(NCc2cccnn2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H9FN4O4/c13-9-5-11(17(20)21)10(4-8(9)12(18)19)14-6-7-2-1-3-15-16-7/h1-5,14H,6H2,(H,18,19)
InChIKeyYDLCOMCZJZSXHY-UHFFFAOYSA-N
MW292.23 g/mol
LogP1.83
Rot. Bonds5

About 2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid

2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid (PubChem CID 106896425) has the molecular formula C12H9FN4O4 and a molecular weight of 292.23 g/mol. Its IUPAC name is 2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid
PubChem CID106896425
Molecular FormulaC12H9FN4O4
Molecular Weight292.23 g/mol
Exact Mass292.06
IUPAC Name2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(NCc2cccnn2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H9FN4O4/c13-9-5-11(17(20)21)10(4-8(9)12(18)19)14-6-7-2-1-3-15-16-7/h1-5,14H,6H2,(H,18,19)
InChIKeyYDLCOMCZJZSXHY-UHFFFAOYSA-N
XLogP1.83
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 51.83
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

4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid
CID 106896435
5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106832706
5-methoxy-2-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106832752
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081
2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106896610
3-nitro-N-(pyridazin-3-ylmethyl)pyridin-2-amine
CID 106832672
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid
CID 104699848
2-fluoro-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine
CID 106894891
2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid
CID 104700116

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid (CID 106896425) is 2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid is O=C(O)c1cc(NCc2cccnn2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid?
The InChIKey is YDLCOMCZJZSXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O4/c13-9-5-11(17(20)21)10(4-8(9)12(18)19)14-6-7-2-1-3-15-16-7/h1-5,14H,6H2,(H,18,19).
What are the key properties of 2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid?
2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid has a molecular weight of 292.23 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 106896425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).