1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile

C19H13N3O3 — CID 59273502

IUPAC1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile
SMILESCOc1ccc2c(O)c(C#N)c(=O)n(-c3ccc(C)c(C#N)c3)c2c1
InChIInChI=1S/C19H13N3O3/c1-11-3-4-13(7-12(11)9-20)22-17-8-14(25-2)5-6-15(17)18(23)16(10-21)19(22)24/h3-8,23H,1-2H3
InChIKeyXRPSOOUBUGJIDZ-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.76
Rot. Bonds2

About 1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile

1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile (PubChem CID 59273502) has the molecular formula C19H13N3O3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile
PubChem CID59273502
Molecular FormulaC19H13N3O3
Molecular Weight331.33 g/mol
Exact Mass331.10
IUPAC Name1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile
SMILESCOc1ccc2c(O)c(C#N)c(=O)n(-c3ccc(C)c(C#N)c3)c2c1
InChIInChI=1S/C19H13N3O3/c1-11-3-4-13(7-12(11)9-20)22-17-8-14(25-2)5-6-15(17)18(23)16(10-21)19(22)24/h3-8,23H,1-2H3
InChIKeyXRPSOOUBUGJIDZ-UHFFFAOYSA-N
XLogP2.76
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-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-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile?
The IUPAC name of 1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile (CID 59273502) is 1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for 1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile is COc1ccc2c(O)c(C#N)c(=O)n(-c3ccc(C)c(C#N)c3)c2c1.
What is the InChIKey of 1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile?
The InChIKey is XRPSOOUBUGJIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3/c1-11-3-4-13(7-12(11)9-20)22-17-8-14(25-2)5-6-15(17)18(23)16(10-21)19(22)24/h3-8,23H,1-2H3.
What are the key properties of 1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile?
1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile has a molecular weight of 331.33 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-methylphenyl)-4-hydroxy-7-methoxy-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 59273502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).