3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoic acid

C9H12N2O4 — CID 171877127

IUPAC3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoic acid
SMILESCc1ccc(C(O)C(O)CC(=O)O)nn1
InChIInChI=1S/C9H12N2O4/c1-5-2-3-6(11-10-5)9(15)7(12)4-8(13)14/h2-3,7,9,12,15H,4H2,1H3,(H,13,14)
InChIKeySJVKPXRBFDHQSC-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.35
Rot. Bonds4

About 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoic acid

3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoic acid (PubChem CID 171877127) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoic acid
PubChem CID171877127
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoic acid
SMILESCc1ccc(C(O)C(O)CC(=O)O)nn1
InChIInChI=1S/C9H12N2O4/c1-5-2-3-6(11-10-5)9(15)7(12)4-8(13)14/h2-3,7,9,12,15H,4H2,1H3,(H,13,14)
InChIKeySJVKPXRBFDHQSC-UHFFFAOYSA-N
XLogP-0.35
TPSA103.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoic acid (CID 171877127) is 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoic acid is Cc1ccc(C(O)C(O)CC(=O)O)nn1.
What is the InChIKey of 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoic acid?
The InChIKey is SJVKPXRBFDHQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5-2-3-6(11-10-5)9(15)7(12)4-8(13)14/h2-3,7,9,12,15H,4H2,1H3,(H,13,14).
What are the key properties of 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoic acid?
3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoic acid has a molecular weight of 212.20 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoic acid is sourced from PubChem (CID 171877127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).