2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid

C12H9N3O5 — CID 82446435

IUPAC2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid
SMILESO=C(O)Cc1cc(-c2cccc([N+](=O)[O-])c2)n[nH]c1=O
InChIInChI=1S/C12H9N3O5/c16-11(17)6-8-5-10(13-14-12(8)18)7-2-1-3-9(4-7)15(19)20/h1-5H,6H2,(H,14,18)(H,16,17)
InChIKeyYOWUVKILPDIKTQ-UHFFFAOYSA-N
MW275.22 g/mol
LogP0.97
Rot. Bonds4

About 2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid

2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid (PubChem CID 82446435) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid
PubChem CID82446435
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid
SMILESO=C(O)Cc1cc(-c2cccc([N+](=O)[O-])c2)n[nH]c1=O
InChIInChI=1S/C12H9N3O5/c16-11(17)6-8-5-10(13-14-12(8)18)7-2-1-3-9(4-7)15(19)20/h1-5H,6H2,(H,14,18)(H,16,17)
InChIKeyYOWUVKILPDIKTQ-UHFFFAOYSA-N
XLogP0.97
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(aminomethyl)-3-(3-nitrophenyl)-1H-pyridazin-6-one
CID 82446437
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
5-benzyl-3-(3-nitrophenyl)-1H-pyrazole
CID 91385743
3-(3-nitrophenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 2179703
2-(5-nitro-2-oxo-1H-pyridin-3-yl)acetic acid
CID 83814946
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one
CID 82517149
3-[3-(3-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoic acid
CID 82445963
4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid
CID 91902603
3-(3-nitrophenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3778659
4-(ethylaminomethyl)-2-methyl-6-(3-nitrophenyl)pyridazin-3-one
CID 82444570
2-amino-3-[6-(3-nitrophenyl)-2-pyridinyl]propanoic acid
CID 170879603

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid?
The IUPAC name of 2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid (CID 82446435) is 2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid?
The canonical SMILES for 2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid is O=C(O)Cc1cc(-c2cccc([N+](=O)[O-])c2)n[nH]c1=O.
What is the InChIKey of 2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid?
The InChIKey is YOWUVKILPDIKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c16-11(17)6-8-5-10(13-14-12(8)18)7-2-1-3-9(4-7)15(19)20/h1-5H,6H2,(H,14,18)(H,16,17).
What are the key properties of 2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid?
2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid has a molecular weight of 275.22 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid is sourced from PubChem (CID 82446435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).