1-(2-methylpropyl)-6-oxopyridazine-3-carboxylic acid

C9H12N2O3 — CID 43114824

IUPAC1-(2-methylpropyl)-6-oxopyridazine-3-carboxylic acid
SMILESCC(C)Cn1nc(C(=O)O)ccc1=O
InChIInChI=1S/C9H12N2O3/c1-6(2)5-11-8(12)4-3-7(10-11)9(13)14/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyLFJHMLYTROXONK-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.60
Rot. Bonds3

About 1-(2-methylpropyl)-6-oxopyridazine-3-carboxylic acid

1-(2-methylpropyl)-6-oxopyridazine-3-carboxylic acid (PubChem CID 43114824) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-(2-methylpropyl)-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropyl)-6-oxopyridazine-3-carboxylic acid
PubChem CID43114824
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name1-(2-methylpropyl)-6-oxopyridazine-3-carboxylic acid
SMILESCC(C)Cn1nc(C(=O)O)ccc1=O
InChIInChI=1S/C9H12N2O3/c1-6(2)5-11-8(12)4-3-7(10-11)9(13)14/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyLFJHMLYTROXONK-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

1,6-Dihydro-6-oxo-1-propyl-3-pyridazinecarboxylic acid
CID 2119245
1-Methyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
CID 2366695
1-Butyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
CID 1965473
1-Ethyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
CID 2084045
2-(3-Methyl-6-oxo-1,6-dihydropyridazin-1-yl)propanoic acid
CID 24252592
1-(2-Fluoroethyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
CID 114696025
Methyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate
CID 139512250
1-(2-Methoxyethyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
CID 8899701
3-[3-Methyl-6-oxo-5-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]propanoic acid
CID 86775701
3,3,3-Trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid
CID 103773377
6-Oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyridazine-3-carboxylic acid
CID 114695794
1-(2,2-Difluoroethyl)-6-oxopyridazine-3-carboxylic acid
CID 114695861

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(2-methylpropyl)-6-oxopyridazine-3-carboxylic acid (CID 43114824) is 1-(2-methylpropyl)-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropyl)-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylpropyl)-6-oxopyridazine-3-carboxylic acid is CC(C)Cn1nc(C(=O)O)ccc1=O.
What is the InChIKey of 1-(2-methylpropyl)-6-oxopyridazine-3-carboxylic acid?
The InChIKey is LFJHMLYTROXONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(2)5-11-8(12)4-3-7(10-11)9(13)14/h3-4,6H,5H2,1-2H3,(H,13,14).
What are the key properties of 1-(2-methylpropyl)-6-oxopyridazine-3-carboxylic acid?
1-(2-methylpropyl)-6-oxopyridazine-3-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 1-(2-methylpropyl)-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 43114824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).