3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile

C16H14N2O2 — CID 80525107

IUPAC3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
SMILESCOc1cc(C(=O)C(C#N)c2ccncc2)ccc1C
InChIInChI=1S/C16H14N2O2/c1-11-3-4-13(9-15(11)20-2)16(19)14(10-17)12-5-7-18-8-6-12/h3-9,14H,1-2H3
InChIKeyZFBHUPTYAPOROQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.89
Rot. Bonds4

About 3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile

3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile (PubChem CID 80525107) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile.

Molecular Properties

Compound Name3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
PubChem CID80525107
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
SMILESCOc1cc(C(=O)C(C#N)c2ccncc2)ccc1C
InChIInChI=1S/C16H14N2O2/c1-11-3-4-13(9-15(11)20-2)16(19)14(10-17)12-5-7-18-8-6-12/h3-9,14H,1-2H3
InChIKeyZFBHUPTYAPOROQ-UHFFFAOYSA-N
XLogP2.89
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The IUPAC name of 3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile (CID 80525107) is 3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile.
What is the SMILES notation for 3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The canonical SMILES for 3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile is COc1cc(C(=O)C(C#N)c2ccncc2)ccc1C.
What is the InChIKey of 3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The InChIKey is ZFBHUPTYAPOROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-11-3-4-13(9-15(11)20-2)16(19)14(10-17)12-5-7-18-8-6-12/h3-9,14H,1-2H3.
What are the key properties of 3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile has a molecular weight of 266.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile is sourced from PubChem (CID 80525107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).