methyl 4-oxo-3H-pyridine-3-carboxylate

C7H7NO3 — CID 70478901

IUPACmethyl 4-oxo-3H-pyridine-3-carboxylate
SMILESCOC(=O)C1C=NC=CC1=O
InChIInChI=1S/C7H7NO3/c1-11-7(10)5-4-8-3-2-6(5)9/h2-5H,1H3
InChIKeyHURJLZPEZWTYQH-UHFFFAOYSA-N
MW153.14 g/mol
LogP-0.06
Rot. Bonds1

About methyl 4-oxo-3H-pyridine-3-carboxylate

methyl 4-oxo-3H-pyridine-3-carboxylate (PubChem CID 70478901) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is methyl 4-oxo-3H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3H-pyridine-3-carboxylate
PubChem CID70478901
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Namemethyl 4-oxo-3H-pyridine-3-carboxylate
SMILESCOC(=O)C1C=NC=CC1=O
InChIInChI=1S/C7H7NO3/c1-11-7(10)5-4-8-3-2-6(5)9/h2-5H,1H3
InChIKeyHURJLZPEZWTYQH-UHFFFAOYSA-N
XLogP-0.06
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate
CID 123992707
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
methyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate
CID 72747594
methyl 3-oxofuran-2-carboxylate
CID 141008195
methyl 4H-imidazole-4-carboxylate
CID 45116494
methyl 2,6-dimethylcyclohepta-2,4,6-triene-1-carboxylate
CID 12670723
methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate
CID 124708334
methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate
CID 145293977
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate
CID 178197389
methyl 3,4,5-trihydroxy-6-oxopiperidine-2-carboxylate
CID 130020032

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3H-pyridine-3-carboxylate?
The IUPAC name of methyl 4-oxo-3H-pyridine-3-carboxylate (CID 70478901) is methyl 4-oxo-3H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-3H-pyridine-3-carboxylate?
The canonical SMILES for methyl 4-oxo-3H-pyridine-3-carboxylate is COC(=O)C1C=NC=CC1=O.
What is the InChIKey of methyl 4-oxo-3H-pyridine-3-carboxylate?
The InChIKey is HURJLZPEZWTYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c1-11-7(10)5-4-8-3-2-6(5)9/h2-5H,1H3.
What are the key properties of methyl 4-oxo-3H-pyridine-3-carboxylate?
methyl 4-oxo-3H-pyridine-3-carboxylate has a molecular weight of 153.14 g/mol, XLogP of -0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3H-pyridine-3-carboxylate is sourced from PubChem (CID 70478901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).