3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid

C9H12N2O3 — CID 106548393

IUPAC3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid
SMILESCc1cnn(C(C)CC(=O)O)c(=O)c1
InChIInChI=1S/C9H12N2O3/c1-6-3-8(12)11(10-5-6)7(2)4-9(13)14/h3,5,7H,4H2,1-2H3,(H,13,14)
InChIKeyQNRLZWQCLIQKCJ-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.59
Rot. Bonds3

About 3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid

3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid (PubChem CID 106548393) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid
PubChem CID106548393
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid
SMILESCc1cnn(C(C)CC(=O)O)c(=O)c1
InChIInChI=1S/C9H12N2O3/c1-6-3-8(12)11(10-5-6)7(2)4-9(13)14/h3,5,7H,4H2,1-2H3,(H,13,14)
InChIKeyQNRLZWQCLIQKCJ-UHFFFAOYSA-N
XLogP0.59
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 ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-Trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid
CID 106548385
3-(6-Oxopyridazin-1-yl)pentanoic acid
CID 57213770
2-(4-Methyl-6-oxopyridazin-1-yl)butanoic acid
CID 66939422
2-(4-Methyl-6-oxopyridazin-1-yl)propanoic acid
CID 69081059
2-[(6-Oxopyridazin-1-yl)methyl]butanoic acid
CID 70592486
2-Methyl-3-(6-oxopyridazin-1-yl)propanoic acid
CID 62848719
2,2-Dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid
CID 79630256
3-(4-Methyl-6-oxopyridazin-1-yl)propanoic acid
CID 84103792
6-Oxo-1-propylpyridazine-4-carboxylic acid
CID 84658338
6-Oxo-1-propan-2-ylpyridazine-4-carboxylic acid
CID 84658339
Methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)butanoate
CID 106548379
2-Amino-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
CID 106548381

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid?
The IUPAC name of 3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid (CID 106548393) is 3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid.
What is the SMILES notation for 3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid?
The canonical SMILES for 3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid is Cc1cnn(C(C)CC(=O)O)c(=O)c1.
What is the InChIKey of 3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid?
The InChIKey is QNRLZWQCLIQKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6-3-8(12)11(10-5-6)7(2)4-9(13)14/h3,5,7H,4H2,1-2H3,(H,13,14).
What are the key properties of 3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid?
3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-6-oxopyridazin-1-yl)butanoic acid is sourced from PubChem (CID 106548393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).