6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile

C16H14N2O3 — CID 168585756

IUPAC6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(OCC3CO3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H14N2O3/c1-10-6-14(15(7-17)16(19)18-10)11-2-4-12(5-3-11)20-8-13-9-21-13/h2-6,13H,8-9H2,1H3,(H,18,19)
InChIKeySNTBPQWTHGTBGY-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.00
Rot. Bonds4

About 6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile

6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168585756) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168585756
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(OCC3CO3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H14N2O3/c1-10-6-14(15(7-17)16(19)18-10)11-2-4-12(5-3-11)20-8-13-9-21-13/h2-6,13H,8-9H2,1H3,(H,18,19)
InChIKeySNTBPQWTHGTBGY-UHFFFAOYSA-N
XLogP2.00
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168585141
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 168587281
6-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168587033
4-[4-[(2-bromophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586570
methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate
CID 168585645
4-(4-butan-2-yloxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585236
N-tert-butyl-2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]acetamide
CID 168586858
4-(3-ethoxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584806
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694
4-(6-methoxynaphthalen-2-yl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585110
4-[4-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586565
4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585647

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile (CID 168585756) is 6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile is Cc1cc(-c2ccc(OCC3CO3)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is SNTBPQWTHGTBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-10-6-14(15(7-17)16(19)18-10)11-2-4-12(5-3-11)20-8-13-9-21-13/h2-6,13H,8-9H2,1H3,(H,18,19).
What are the key properties of 6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile?
6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 282.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[4-(oxiran-2-ylmethoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168585756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).