ethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate

C16H16ClNO3 — CID 70688818

IUPACethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2Cl)c(=O)[nH]c1C
InChIInChI=1S/C16H16ClNO3/c1-3-21-16(20)13-9-12(15(19)18-10(13)2)8-11-6-4-5-7-14(11)17/h4-7,9H,3,8H2,1-2H3,(H,18,19)
InChIKeyTZJOXOHOKRAPFQ-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.10
Rot. Bonds4

About ethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate

ethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 70688818) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is ethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
PubChem CID70688818
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Nameethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2Cl)c(=O)[nH]c1C
InChIInChI=1S/C16H16ClNO3/c1-3-21-16(20)13-9-12(15(19)18-10(13)2)8-11-6-4-5-7-14(11)17/h4-7,9H,3,8H2,1-2H3,(H,18,19)
InChIKeyTZJOXOHOKRAPFQ-UHFFFAOYSA-N
XLogP3.10
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclopentyl 4-(2-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989818
Isopropyl 4-(2-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate
CID 2891573
ethyl 6-[(4-chlorophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 86275281
ethyl 6-[(2,4-dichlorophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 86275282
ethyl 6-[(2-chlorophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 86275517
Cycloheptyl 4-(2-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989813
methyl (2E)-3-[(2-chlorobenzoyl)amino]-2-butenoate
CID 5310895
ethyl 5-[(3-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70684576
methyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70688820
2-Methoxyethyl 4-(2-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate
CID 2866945
ethyl 2-methyl-5-[(4-methylphenyl)methyl]-6-oxo-1H-pyridine-3-carboxylate
CID 70690900
ethyl 5-[(2,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70697129

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate (CID 70688818) is ethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2Cl)c(=O)[nH]c1C.
What is the InChIKey of ethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is TZJOXOHOKRAPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-3-21-16(20)13-9-12(15(19)18-10(13)2)8-11-6-4-5-7-14(11)17/h4-7,9H,3,8H2,1-2H3,(H,18,19).
What are the key properties of ethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
ethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 305.76 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 70688818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).