methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate

C11H11NO3 — CID 134350178

IUPACmethyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate
SMILESCC#Cc1cc(CO)nc(C(=O)OC)c1
InChIInChI=1S/C11H11NO3/c1-3-4-8-5-9(7-13)12-10(6-8)11(14)15-2/h5-6,13H,7H2,1-2H3
InChIKeyOJKQBGLFHZXEGX-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.73
Rot. Bonds2

About methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate

methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate (PubChem CID 134350178) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate
PubChem CID134350178
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate
SMILESCC#Cc1cc(CO)nc(C(=O)OC)c1
InChIInChI=1S/C11H11NO3/c1-3-4-8-5-9(7-13)12-10(6-8)11(14)15-2/h5-6,13H,7H2,1-2H3
InChIKeyOJKQBGLFHZXEGX-UHFFFAOYSA-N
XLogP0.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate?
The IUPAC name of methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate (CID 134350178) is methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate is CC#Cc1cc(CO)nc(C(=O)OC)c1.
What is the InChIKey of methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate?
The InChIKey is OJKQBGLFHZXEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-3-4-8-5-9(7-13)12-10(6-8)11(14)15-2/h5-6,13H,7H2,1-2H3.
What are the key properties of methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate?
methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate has a molecular weight of 205.21 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate is sourced from PubChem (CID 134350178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).