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

C13H11N3O5 — CID 63981948

IUPAC5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
SMILESCc1c(-n2cc(C)c(=O)c(C(=O)O)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O5/c1-7-6-15(14-11(12(7)17)13(18)19)9-4-3-5-10(8(9)2)16(20)21/h3-6H,1-2H3,(H,18,19)
InChIKeyVFBXFKWFROHHEV-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.46
Rot. Bonds3

About 5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid

5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid (PubChem CID 63981948) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
PubChem CID63981948
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
SMILESCc1c(-n2cc(C)c(=O)c(C(=O)O)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O5/c1-7-6-15(14-11(12(7)17)13(18)19)9-4-3-5-10(8(9)2)16(20)21/h3-6H,1-2H3,(H,18,19)
InChIKeyVFBXFKWFROHHEV-UHFFFAOYSA-N
XLogP1.46
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.46
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

4-methyl-1-(2-methyl-3-nitrophenyl)pyrazol-3-amine
CID 102942641
4-bromo-1-(2-nitrophenyl)pyrazole-3-carboxylic acid
CID 116818684
methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 107627497
5-methyl-4-oxo-1-pyridin-3-ylpyridazine-3-carboxylic acid
CID 58072535
1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid
CID 107346991
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460470
1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 104728390
3-methyl-4-nitropyridine-2-carboxylic acid
CID 21297413
1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347122
1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 79771802
1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63953833
1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347024

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid (CID 63981948) is 5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid is Cc1c(-n2cc(C)c(=O)c(C(=O)O)n2)cccc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid?
The InChIKey is VFBXFKWFROHHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-7-6-15(14-11(12(7)17)13(18)19)9-4-3-5-10(8(9)2)16(20)21/h3-6H,1-2H3,(H,18,19).
What are the key properties of 5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid?
5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid has a molecular weight of 289.25 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 63981948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).