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

C12H6N4O5 — CID 78965230

IUPAC1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
SMILESN#Cc1ccc(-n2ccc(=O)c(C(=O)O)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6N4O5/c13-6-7-1-2-8(9(5-7)16(20)21)15-4-3-10(17)11(14-15)12(18)19/h1-5H,(H,18,19)
InChIKeyILAYDDMIRAWRNC-UHFFFAOYSA-N
MW286.20 g/mol
LogP0.71
Rot. Bonds3

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

1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid (PubChem CID 78965230) has the molecular formula C12H6N4O5 and a molecular weight of 286.20 g/mol. Its IUPAC name is 1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
PubChem CID78965230
Molecular FormulaC12H6N4O5
Molecular Weight286.20 g/mol
Exact Mass286.03
IUPAC Name1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
SMILESN#Cc1ccc(-n2ccc(=O)c(C(=O)O)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6N4O5/c13-6-7-1-2-8(9(5-7)16(20)21)15-4-3-10(17)11(14-15)12(18)19/h1-5H,(H,18,19)
InChIKeyILAYDDMIRAWRNC-UHFFFAOYSA-N
XLogP0.71
TPSA139.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63951819
methyl 1-(4-fluoro-2-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63981095
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile
CID 54910621
1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63952807
2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 61009301
N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide
CID 27818192
1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146931
4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile
CID 106220576
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63980657
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid (CID 78965230) is 1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid is N#Cc1ccc(-n2ccc(=O)c(C(=O)O)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid?
The InChIKey is ILAYDDMIRAWRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O5/c13-6-7-1-2-8(9(5-7)16(20)21)15-4-3-10(17)11(14-15)12(18)19/h1-5H,(H,18,19).
What are the key properties of 1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid?
1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid has a molecular weight of 286.20 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 78965230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).