methyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate

C10H13NO3 — CID 59706228

IUPACmethyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(C(C)C)c1
InChIInChI=1S/C10H13NO3/c1-7(2)11-6-8(10(13)14-3)4-5-9(11)12/h4-7H,1-3H3
InChIKeyCVIIEVSMUIXSQT-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.22
Rot. Bonds2

About methyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate

methyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate (PubChem CID 59706228) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate
PubChem CID59706228
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(C(C)C)c1
InChIInChI=1S/C10H13NO3/c1-7(2)11-6-8(10(13)14-3)4-5-9(11)12/h4-7H,1-3H3
InChIKeyCVIIEVSMUIXSQT-UHFFFAOYSA-N
XLogP1.22
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate?
The IUPAC name of methyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate (CID 59706228) is methyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate is COC(=O)c1ccc(=O)n(C(C)C)c1.
What is the InChIKey of methyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate?
The InChIKey is CVIIEVSMUIXSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-7(2)11-6-8(10(13)14-3)4-5-9(11)12/h4-7H,1-3H3.
What are the key properties of methyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate?
methyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 59706228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).