1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

C17H16N2O3 — CID 5000688

IUPAC1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCOc1ccc(C=O)cc1Cn1c(C)cc(C)c(C#N)c1=O
InChIInChI=1S/C17H16N2O3/c1-11-6-12(2)19(17(21)15(11)8-18)9-14-7-13(10-20)4-5-16(14)22-3/h4-7,10H,9H2,1-3H3
InChIKeyMIAYOPDKJODZQH-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.21
Rot. Bonds4

About 1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 5000688) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID5000688
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCOc1ccc(C=O)cc1Cn1c(C)cc(C)c(C#N)c1=O
InChIInChI=1S/C17H16N2O3/c1-11-6-12(2)19(17(21)15(11)8-18)9-14-7-13(10-20)4-5-16(14)22-3/h4-7,10H,9H2,1-3H3
InChIKeyMIAYOPDKJODZQH-UHFFFAOYSA-N
XLogP2.21
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (CID 5000688) is 1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is COc1ccc(C=O)cc1Cn1c(C)cc(C)c(C#N)c1=O.
What is the InChIKey of 1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is MIAYOPDKJODZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11-6-12(2)19(17(21)15(11)8-18)9-14-7-13(10-20)4-5-16(14)22-3/h4-7,10H,9H2,1-3H3.
What are the key properties of 1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-formyl-2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5000688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).