10-(3-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile

C18H10N4O3 — CID 71818868

IUPAC10-(3-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(O)c3)c2c1
InChIInChI=1S/C18H10N4O3/c19-9-10-4-5-11-7-14-16(20-18(25)21-17(14)24)22(15(11)6-10)12-2-1-3-13(23)8-12/h1-8,23H,(H,21,24,25)
InChIKeyZGRZTJZRHOLFOO-UHFFFAOYSA-N
MW330.30 g/mol
LogP1.76
Rot. Bonds1

About 10-(3-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile

10-(3-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (PubChem CID 71818868) has the molecular formula C18H10N4O3 and a molecular weight of 330.30 g/mol. Its IUPAC name is 10-(3-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name10-(3-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
PubChem CID71818868
Molecular FormulaC18H10N4O3
Molecular Weight330.30 g/mol
Exact Mass330.08
IUPAC Name10-(3-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(O)c3)c2c1
InChIInChI=1S/C18H10N4O3/c19-9-10-4-5-11-7-14-16(20-18(25)21-17(14)24)22(15(11)6-10)12-2-1-3-13(23)8-12/h1-8,23H,(H,21,24,25)
InChIKeyZGRZTJZRHOLFOO-UHFFFAOYSA-N
XLogP1.76
TPSA111.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(3-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The IUPAC name of 10-(3-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (CID 71818868) is 10-(3-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.
What is the SMILES notation for 10-(3-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The canonical SMILES for 10-(3-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(O)c3)c2c1.
What is the InChIKey of 10-(3-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The InChIKey is ZGRZTJZRHOLFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4O3/c19-9-10-4-5-11-7-14-16(20-18(25)21-17(14)24)22(15(11)6-10)12-2-1-3-13(23)8-12/h1-8,23H,(H,21,24,25).
What are the key properties of 10-(3-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
10-(3-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile has a molecular weight of 330.30 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is sourced from PubChem (CID 71818868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).