2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid

C9H12N2O3 — CID 79630256

IUPAC2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid
SMILESCC(C)(Cn1ncccc1=O)C(=O)O
InChIInChI=1S/C9H12N2O3/c1-9(2,8(13)14)6-11-7(12)4-3-5-10-11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyRTTRVTLRKOWLEW-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.35
Rot. Bonds3

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

2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid (PubChem CID 79630256) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid
PubChem CID79630256
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid
SMILESCC(C)(Cn1ncccc1=O)C(=O)O
InChIInChI=1S/C9H12N2O3/c1-9(2,8(13)14)6-11-7(12)4-3-5-10-11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyRTTRVTLRKOWLEW-UHFFFAOYSA-N
XLogP0.35
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 ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid (CID 79630256) is 2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid is CC(C)(Cn1ncccc1=O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid?
The InChIKey is RTTRVTLRKOWLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-9(2,8(13)14)6-11-7(12)4-3-5-10-11/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid?
2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(6-oxopyridazin-1-yl)propanoic acid is sourced from PubChem (CID 79630256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).