1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid

C12H9N3O5 — CID 63951819

IUPAC1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1-n1ccc(=O)c(C(=O)O)n1
InChIInChI=1S/C12H9N3O5/c1-7-6-8(15(19)20)2-3-9(7)14-5-4-10(16)11(13-14)12(17)18/h2-6H,1H3,(H,17,18)
InChIKeyMCSVRLIRQWZLGJ-UHFFFAOYSA-N
MW275.22 g/mol
LogP1.15
Rot. Bonds3

About 1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid

1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid (PubChem CID 63951819) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is 1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
PubChem CID63951819
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1-n1ccc(=O)c(C(=O)O)n1
InChIInChI=1S/C12H9N3O5/c1-7-6-8(15(19)20)2-3-9(7)14-5-4-10(16)11(13-14)12(17)18/h2-6H,1H3,(H,17,18)
InChIKeyMCSVRLIRQWZLGJ-UHFFFAOYSA-N
XLogP1.15
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
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

methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63980657
1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 78965230
1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63952807
methyl 1-(4-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63953235
1-(2-chloro-4-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43381235
1-(2-ethylphenyl)-4-oxopyridazine-3-carboxylic acid
CID 63951805
1-(2-formyl-4-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64782674
[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanol
CID 62399567
3-(2-methyl-4-nitrophenyl)-2-phenylquinazolin-4-one
CID 1107668
methyl 1-(4-fluoro-2-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63981095
4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid
CID 55107664
1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid
CID 62098951

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid (CID 63951819) is 1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid is Cc1cc([N+](=O)[O-])ccc1-n1ccc(=O)c(C(=O)O)n1.
What is the InChIKey of 1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid?
The InChIKey is MCSVRLIRQWZLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c1-7-6-8(15(19)20)2-3-9(7)14-5-4-10(16)11(13-14)12(17)18/h2-6H,1H3,(H,17,18).
What are the key properties of 1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid?
1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid has a molecular weight of 275.22 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 63951819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).