methyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate

C9H9NO3 — CID 132820991

IUPACmethyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc[nH]c1=O
InChIInChI=1S/C9H9NO3/c1-13-8(11)5-4-7-3-2-6-10-9(7)12/h2-6H,1H3,(H,10,12)/b5-4+
InChIKeyRXCNAIYIHPUDLR-SNAWJCMRSA-N
MW179.17 g/mol
LogP0.56
Rot. Bonds2

About methyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate

methyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate (PubChem CID 132820991) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is methyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate
PubChem CID132820991
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Namemethyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc[nH]c1=O
InChIInChI=1S/C9H9NO3/c1-13-8(11)5-4-7-3-2-6-10-9(7)12/h2-6H,1H3,(H,10,12)/b5-4+
InChIKeyRXCNAIYIHPUDLR-SNAWJCMRSA-N
XLogP0.56
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 6-hydroxynicotinate
CID 295861
Methyl 6-oxo-1,6-dihydropyridine-3-carboxylate
CID 416343
Methyl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 597449
Methyl 1,6-dihydro-5-methyl-6-oxo-3-pyridinecarboxylate
CID 12387731
Methyl 4-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 46223842
Methyl 6-hydroxy-5-(trifluoromethyl)pyridine-3-carboxylate
CID 89879837
Methyl 2-oxo-1,2-dihydropyridine-4-carboxylate
CID 280755
Methyl 5-fluoro-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 15441125
4-Pyridinecarboxylic acid, 1,2-dihydro-2-oxo-, 1-methylethyl ester
CID 71757680
Methyl 2-hydroxypyridine-4-carboxylate hydrochloride
CID 138991491
Dihydropyridine-3,5-dicarboxylic acid dimethyl ester
CID 12218864
methyl 5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 71143991

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate (CID 132820991) is methyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate is COC(=O)/C=C/c1ccc[nH]c1=O.
What is the InChIKey of methyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate?
The InChIKey is RXCNAIYIHPUDLR-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H9NO3/c1-13-8(11)5-4-7-3-2-6-10-9(7)12/h2-6H,1H3,(H,10,12)/b5-4+.
What are the key properties of methyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate?
methyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate has a molecular weight of 179.17 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate is sourced from PubChem (CID 132820991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).