10-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile

C19H10N4O4 — CID 139368966

IUPAC10-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C19H10N4O4/c20-8-10-1-2-11-6-13-17(21-19(25)22-18(13)24)23(14(11)5-10)12-3-4-15-16(7-12)27-9-26-15/h1-7H,9H2,(H,22,24,25)
InChIKeyJQRBGIPGRBJGEC-UHFFFAOYSA-N
MW358.31 g/mol
LogP1.78
Rot. Bonds1

About 10-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile

10-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (PubChem CID 139368966) has the molecular formula C19H10N4O4 and a molecular weight of 358.31 g/mol. Its IUPAC name is 10-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name10-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
PubChem CID139368966
Molecular FormulaC19H10N4O4
Molecular Weight358.31 g/mol
Exact Mass358.07
IUPAC Name10-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C19H10N4O4/c20-8-10-1-2-11-6-13-17(21-19(25)22-18(13)24)23(14(11)5-10)12-3-4-15-16(7-12)27-9-26-15/h1-7H,9H2,(H,22,24,25)
InChIKeyJQRBGIPGRBJGEC-UHFFFAOYSA-N
XLogP1.78
TPSA110.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The IUPAC name of 10-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (CID 139368966) is 10-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.
What is the SMILES notation for 10-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The canonical SMILES for 10-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of 10-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The InChIKey is JQRBGIPGRBJGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N4O4/c20-8-10-1-2-11-6-13-17(21-19(25)22-18(13)24)23(14(11)5-10)12-3-4-15-16(7-12)27-9-26-15/h1-7H,9H2,(H,22,24,25).
What are the key properties of 10-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
10-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile has a molecular weight of 358.31 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-benzodioxol-5-yl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is sourced from PubChem (CID 139368966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).