methyl 2-(3-oxopropanoyl)pyridine-3-carboxylate

C10H9NO4 — CID 57318623

IUPACmethyl 2-(3-oxopropanoyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1C(=O)CC=O
InChIInChI=1S/C10H9NO4/c1-15-10(14)7-3-2-5-11-9(7)8(13)4-6-12/h2-3,5-6H,4H2,1H3
InChIKeyNNACMRQSORWUJL-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.64
Rot. Bonds4

About methyl 2-(3-oxopropanoyl)pyridine-3-carboxylate

methyl 2-(3-oxopropanoyl)pyridine-3-carboxylate (PubChem CID 57318623) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is methyl 2-(3-oxopropanoyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-oxopropanoyl)pyridine-3-carboxylate
PubChem CID57318623
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Namemethyl 2-(3-oxopropanoyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1C(=O)CC=O
InChIInChI=1S/C10H9NO4/c1-15-10(14)7-3-2-5-11-9(7)8(13)4-6-12/h2-3,5-6H,4H2,1H3
InChIKeyNNACMRQSORWUJL-UHFFFAOYSA-N
XLogP0.64
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide
CID 173079683
methyl 2-(2-diazoacetyl)pyridine-3-carboxylate
CID 71413489
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
CID 87392386
CID 87392386
2-methoxycarbonylpyridine-3-carboxylic acid;pyridine-2,3-dicarboxylic acid
CID 141229427
methyl 2-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]pyridine-3-carboxylate
CID 19855252
methyl 2-(3-aminobenzoyl)pyridine-3-carboxylate
CID 66966592
methyl 2-(2-methoxypyridine-3-carbonyl)benzoate
CID 24723742
bis(propylideneamino) pyridine-2,3-dicarboxylate
CID 90890648
methyl 2-(2,2-dimethoxyethylamino)pyridine-3-carboxylate
CID 107389941
ethane;methyl 3-methylpyridine-2-carboxylate
CID 166536861

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxopropanoyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(3-oxopropanoyl)pyridine-3-carboxylate (CID 57318623) is methyl 2-(3-oxopropanoyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(3-oxopropanoyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(3-oxopropanoyl)pyridine-3-carboxylate is COC(=O)c1cccnc1C(=O)CC=O.
What is the InChIKey of methyl 2-(3-oxopropanoyl)pyridine-3-carboxylate?
The InChIKey is NNACMRQSORWUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-15-10(14)7-3-2-5-11-9(7)8(13)4-6-12/h2-3,5-6H,4H2,1H3.
What are the key properties of methyl 2-(3-oxopropanoyl)pyridine-3-carboxylate?
methyl 2-(3-oxopropanoyl)pyridine-3-carboxylate has a molecular weight of 207.19 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxopropanoyl)pyridine-3-carboxylate is sourced from PubChem (CID 57318623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).