methyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate

C8H7NO3 — CID 154339076

IUPACmethyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate
SMILESCOC(=O)C1N=CC=CC1=C=O
InChIInChI=1S/C8H7NO3/c1-12-8(11)7-6(5-10)3-2-4-9-7/h2-4,7H,1H3
InChIKeyUJUQCEUQNGICFC-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.07
Rot. Bonds1

About methyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate

methyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate (PubChem CID 154339076) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is methyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate
PubChem CID154339076
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Namemethyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate
SMILESCOC(=O)C1N=CC=CC1=C=O
InChIInChI=1S/C8H7NO3/c1-12-8(11)7-6(5-10)3-2-4-9-7/h2-4,7H,1H3
InChIKeyUJUQCEUQNGICFC-UHFFFAOYSA-N
XLogP-0.07
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(oxomethylidene)-2H-pyridine-2-carbaldehyde
CID 151754874
methyl 4H-imidazole-4-carboxylate
CID 45116494
methyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate
CID 121222827
methyl (6R,7S)-6-methyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-7-carboxylate
CID 142999071
methyl (6S)-1,6-dihydropyridazine-6-carboxylate
CID 10701901
methyl 4,5-dihydro-1,3-thiazole-4-carboxylate;hydrochloride
CID 71306688
methyl 4-oxo-3H-pyridine-3-carboxylate
CID 70478901
methyl 1-methyl-4,5-dihydroimidazole-4-carboxylate;hydrochloride
CID 166604106
trans-methyl (1S,2S)-2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate
CID 153459233
methyl 2,6-dimethylcyclohepta-2,4,6-triene-1-carboxylate
CID 12670723
methyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate
CID 137295723
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540

Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate?
The IUPAC name of methyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate (CID 154339076) is methyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate is COC(=O)C1N=CC=CC1=C=O.
What is the InChIKey of methyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate?
The InChIKey is UJUQCEUQNGICFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c1-12-8(11)7-6(5-10)3-2-4-9-7/h2-4,7H,1H3.
What are the key properties of methyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate?
methyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate has a molecular weight of 165.15 g/mol, XLogP of -0.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxomethylidene)-2H-pyridine-2-carboxylate is sourced from PubChem (CID 154339076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).