2-methyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid

C9H12N2O3 — CID 62923351

IUPAC2-methyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid
SMILESCc1ccc(=O)n(CC(C)C(=O)O)n1
InChIInChI=1S/C9H12N2O3/c1-6(9(13)14)5-11-8(12)4-3-7(2)10-11/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyRBTLJWUZLFBRLR-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.27
Rot. Bonds3

About 2-methyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid

2-methyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid (PubChem CID 62923351) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-methyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid
PubChem CID62923351
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-methyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid
SMILESCc1ccc(=O)n(CC(C)C(=O)O)n1
InChIInChI=1S/C9H12N2O3/c1-6(9(13)14)5-11-8(12)4-3-7(2)10-11/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyRBTLJWUZLFBRLR-UHFFFAOYSA-N
XLogP0.27
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 ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid (CID 62923351) is 2-methyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid is Cc1ccc(=O)n(CC(C)C(=O)O)n1.
What is the InChIKey of 2-methyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid?
The InChIKey is RBTLJWUZLFBRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(9(13)14)5-11-8(12)4-3-7(2)10-11/h3-4,6H,5H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid?
2-methyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid is sourced from PubChem (CID 62923351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).