methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate

C9H13NO4 — CID 141487204

IUPACmethyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate
SMILESCOC(=O)c1cc(C)nc(CO)c1.O
InChIInChI=1S/C9H11NO3.H2O/c1-6-3-7(9(12)13-2)4-8(5-11)10-6;/h3-4,11H,5H2,1-2H3;1H2
InChIKeyQTQSGNVGHZMUJN-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.16
Rot. Bonds2

About methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate

methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate (PubChem CID 141487204) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate.

Molecular Properties

Compound Namemethyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate
PubChem CID141487204
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate
SMILESCOC(=O)c1cc(C)nc(CO)c1.O
InChIInChI=1S/C9H11NO3.H2O/c1-6-3-7(9(12)13-2)4-8(5-11)10-6;/h3-4,11H,5H2,1-2H3;1H2
InChIKeyQTQSGNVGHZMUJN-UHFFFAOYSA-N
XLogP-0.16
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate?
The IUPAC name of methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate (CID 141487204) is methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate.
What is the SMILES notation for methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate?
The canonical SMILES for methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate is COC(=O)c1cc(C)nc(CO)c1.O.
What is the InChIKey of methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate?
The InChIKey is QTQSGNVGHZMUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.H2O/c1-6-3-7(9(12)13-2)4-8(5-11)10-6;/h3-4,11H,5H2,1-2H3;1H2.
What are the key properties of methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate?
methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate has a molecular weight of 199.21 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate is sourced from PubChem (CID 141487204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).