methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate

C16H14N2O4 — CID 168586451

IUPACmethyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(-c2cc(C)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C16H14N2O4/c1-9-4-13(14(8-17)15(19)18-9)10-5-11(16(20)22-3)7-12(6-10)21-2/h4-7H,1-3H3,(H,18,19)
InChIKeyNTFLEHQASRZUBV-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.02
Rot. Bonds3

About methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate

methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate (PubChem CID 168586451) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate
PubChem CID168586451
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Namemethyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(-c2cc(C)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C16H14N2O4/c1-9-4-13(14(8-17)15(19)18-9)10-5-11(16(20)22-3)7-12(6-10)21-2/h4-7H,1-3H3,(H,18,19)
InChIKeyNTFLEHQASRZUBV-UHFFFAOYSA-N
XLogP2.02
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylbenzoate
CID 168585814
methyl 3,5-dichloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoate
CID 168585162
methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate
CID 168585645
methyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate
CID 168586089
4-(6-methoxynaphthalen-2-yl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585110
4-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585362
6-methyl-4-[3-methyl-5-(trifluoromethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168586808
3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoic acid
CID 168585684
4-[2-(3-methoxyphenyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584675
[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl]boronic acid
CID 168584762
4-(4-chloro-3,5-dimethylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585123
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate
CID 168586466

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate?
The IUPAC name of methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate (CID 168586451) is methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate.
What is the SMILES notation for methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate?
The canonical SMILES for methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate is COC(=O)c1cc(OC)cc(-c2cc(C)[nH]c(=O)c2C#N)c1.
What is the InChIKey of methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate?
The InChIKey is NTFLEHQASRZUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-9-4-13(14(8-17)15(19)18-9)10-5-11(16(20)22-3)7-12(6-10)21-2/h4-7H,1-3H3,(H,18,19).
What are the key properties of methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate?
methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate has a molecular weight of 298.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate is sourced from PubChem (CID 168586451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).