methyl 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoate

C10H14N2O4 — CID 171895043

IUPACmethyl 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(C)nn1
InChIInChI=1S/C10H14N2O4/c1-6-3-4-7(12-11-6)10(15)8(13)5-9(14)16-2/h3-4,8,10,13,15H,5H2,1-2H3
InChIKeyBLXZSIGXQLZPMJ-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.26
Rot. Bonds4

About methyl 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoate

methyl 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoate (PubChem CID 171895043) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoate
PubChem CID171895043
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namemethyl 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(C)nn1
InChIInChI=1S/C10H14N2O4/c1-6-3-4-7(12-11-6)10(15)8(13)5-9(14)16-2/h3-4,8,10,13,15H,5H2,1-2H3
InChIKeyBLXZSIGXQLZPMJ-UHFFFAOYSA-N
XLogP-0.26
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoate (CID 171895043) is methyl 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoate is COC(=O)CC(O)C(O)c1ccc(C)nn1.
What is the InChIKey of methyl 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoate?
The InChIKey is BLXZSIGXQLZPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-6-3-4-7(12-11-6)10(15)8(13)5-9(14)16-2/h3-4,8,10,13,15H,5H2,1-2H3.
What are the key properties of methyl 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoate?
methyl 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoate has a molecular weight of 226.23 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(6-methylpyridazin-3-yl)butanoate is sourced from PubChem (CID 171895043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).