2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-carbonitrile

C18H10N4O2 — CID 71818867

IUPAC2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccccc3)c2c1
InChIInChI=1S/C18H10N4O2/c19-10-11-6-7-12-9-14-16(20-18(24)21-17(14)23)22(15(12)8-11)13-4-2-1-3-5-13/h1-9H,(H,21,23,24)
InChIKeyKJCUSTLTHCEPIZ-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.05
Rot. Bonds1

About 2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-carbonitrile

2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-carbonitrile (PubChem CID 71818867) has the molecular formula C18H10N4O2 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-carbonitrile
PubChem CID71818867
Molecular FormulaC18H10N4O2
Molecular Weight314.30 g/mol
Exact Mass314.08
IUPAC Name2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccccc3)c2c1
InChIInChI=1S/C18H10N4O2/c19-10-11-6-7-12-9-14-16(20-18(24)21-17(14)23)22(15(12)8-11)13-4-2-1-3-5-13/h1-9H,(H,21,23,24)
InChIKeyKJCUSTLTHCEPIZ-UHFFFAOYSA-N
XLogP2.05
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-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 2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-carbonitrile?
The IUPAC name of 2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-carbonitrile (CID 71818867) is 2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-carbonitrile.
What is the SMILES notation for 2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-carbonitrile?
The canonical SMILES for 2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-carbonitrile is N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccccc3)c2c1.
What is the InChIKey of 2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-carbonitrile?
The InChIKey is KJCUSTLTHCEPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4O2/c19-10-11-6-7-12-9-14-16(20-18(24)21-17(14)23)22(15(12)8-11)13-4-2-1-3-5-13/h1-9H,(H,21,23,24).
What are the key properties of 2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-carbonitrile?
2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-carbonitrile has a molecular weight of 314.30 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-10-phenylpyrimido[4,5-b]quinoline-8-carbonitrile is sourced from PubChem (CID 71818867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).