2-(2-methylpropyl)-3-oxopyridazine-4-carboxylic acid

C9H12N2O3 — CID 97181361

IUPAC2-(2-methylpropyl)-3-oxopyridazine-4-carboxylic acid
SMILESCC(C)Cn1nccc(C(=O)O)c1=O
InChIInChI=1S/C9H12N2O3/c1-6(2)5-11-8(12)7(9(13)14)3-4-10-11/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyOHKYLCLBZFKBKL-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.60
Rot. Bonds3

About 2-(2-methylpropyl)-3-oxopyridazine-4-carboxylic acid

2-(2-methylpropyl)-3-oxopyridazine-4-carboxylic acid (PubChem CID 97181361) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(2-methylpropyl)-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-3-oxopyridazine-4-carboxylic acid
PubChem CID97181361
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-(2-methylpropyl)-3-oxopyridazine-4-carboxylic acid
SMILESCC(C)Cn1nccc(C(=O)O)c1=O
InChIInChI=1S/C9H12N2O3/c1-6(2)5-11-8(12)7(9(13)14)3-4-10-11/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyOHKYLCLBZFKBKL-UHFFFAOYSA-N
XLogP0.60
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid
CID 22498636
2-(1-Fluoroethyl)-3-oxopyridazine-4-carboxylic acid
CID 170227535
2-Tert-butyl-5-methyl-3-oxopyridazine-4-carboxylic acid
CID 12778305
2-Tert-butyl-3-oxopyridazine-4-carboxylic acid
CID 12778306
2-[[2-(Dimethylamino)acetyl]-methylamino]-3-oxopyridazine-4-carboxylic acid
CID 69734849
2-Isopropyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid
CID 97181358
Methyl 3-oxo-2-propan-2-ylpyridazine-4-carboxylate
CID 119054753
Methyl 2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate
CID 150779723
2-Methyl-3-(6-oxopyridazin-1-yl)propanoic acid
CID 62848719
2-[(6-Oxopyridazin-1-yl)methyl]prop-2-enoic acid
CID 64116288
3-Methyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid
CID 76975077
2-Methyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid
CID 77076172

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 2-(2-methylpropyl)-3-oxopyridazine-4-carboxylic acid (CID 97181361) is 2-(2-methylpropyl)-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 2-(2-methylpropyl)-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 2-(2-methylpropyl)-3-oxopyridazine-4-carboxylic acid is CC(C)Cn1nccc(C(=O)O)c1=O.
What is the InChIKey of 2-(2-methylpropyl)-3-oxopyridazine-4-carboxylic acid?
The InChIKey is OHKYLCLBZFKBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(2)5-11-8(12)7(9(13)14)3-4-10-11/h3-4,6H,5H2,1-2H3,(H,13,14).
What are the key properties of 2-(2-methylpropyl)-3-oxopyridazine-4-carboxylic acid?
2-(2-methylpropyl)-3-oxopyridazine-4-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 97181361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).