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

C16H14N2O3 — CID 168586089

IUPACmethyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate
SMILESCOC(=O)c1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1C
InChIInChI=1S/C16H14N2O3/c1-9-4-5-11(7-12(9)16(20)21-3)13-6-10(2)18-15(19)14(13)8-17/h4-7H,1-3H3,(H,18,19)
InChIKeyDVCHPQKSSYLKNX-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.32
Rot. Bonds2

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

methyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate (PubChem CID 168586089) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate
PubChem CID168586089
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Namemethyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate
SMILESCOC(=O)c1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1C
InChIInChI=1S/C16H14N2O3/c1-9-4-5-11(7-12(9)16(20)21-3)13-6-10(2)18-15(19)14(13)8-17/h4-7H,1-3H3,(H,18,19)
InChIKeyDVCHPQKSSYLKNX-UHFFFAOYSA-N
XLogP2.32
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylbenzoate
CID 168585814
methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate
CID 168585645
methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate
CID 168586451
4-(3-ethoxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584806
4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodobenzoic acid
CID 168585426
[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl]boronic acid
CID 168584762
4-(6-methoxynaphthalen-2-yl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585110
methyl 5-[6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridin-4-yl]-2-hydroxybenzoate
CID 10619808
methyl 3,5-dichloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoate
CID 168585162
4-(6-hydroxynaphthalen-2-yl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586115
4-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585362
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate?
The IUPAC name of methyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate (CID 168586089) is methyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate.
What is the SMILES notation for methyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate?
The canonical SMILES for methyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate is COC(=O)c1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1C.
What is the InChIKey of methyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate?
The InChIKey is DVCHPQKSSYLKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-9-4-5-11(7-12(9)16(20)21-3)13-6-10(2)18-15(19)14(13)8-17/h4-7H,1-3H3,(H,18,19).
What are the key properties of methyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate?
methyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate has a molecular weight of 282.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate is sourced from PubChem (CID 168586089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).