5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione

C17H14N4O5 — CID 21237263

IUPAC5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESO=C1CCCC2=C1C(c1cccc([N+](=O)[O-])c1)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C17H14N4O5/c22-11-6-2-5-10-13(11)12(8-3-1-4-9(7-8)21(25)26)14-15(18-10)19-17(24)20-16(14)23/h1,3-4,7,12H,2,5-6H2,(H3,18,19,20,23,24)
InChIKeyUXEJCMDKKRWXJC-UHFFFAOYSA-N
MW354.32 g/mol
LogP1.54
Rot. Bonds2

About 5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione

5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 21237263) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID21237263
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Name5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESO=C1CCCC2=C1C(c1cccc([N+](=O)[O-])c1)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C17H14N4O5/c22-11-6-2-5-10-13(11)12(8-3-1-4-9(7-8)21(25)26)14-15(18-10)19-17(24)20-16(14)23/h1,3-4,7,12H,2,5-6H2,(H3,18,19,20,23,24)
InChIKeyUXEJCMDKKRWXJC-UHFFFAOYSA-N
XLogP1.54
TPSA137.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-nitrophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 51045352
(5S)-5-(3-nitrophenyl)-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768400
(5R)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7161091
5-(4-chlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 2921737
5-phenyl-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 4167417
(5R)-5-(4-methylphenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 27881073
(5S)-2-[(2R)-butan-2-yl]sulfanyl-5-(3-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136754984
2-butylsulfanyl-5-(3-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405404
(5R)-5-(2,3-dichlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 27881055
(6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 713102
(4R)-4-(3-chlorophenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878182
cyclopentyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3839222

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 21237263) is 5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione is O=C1CCCC2=C1C(c1cccc([N+](=O)[O-])c1)c1c([nH]c(=O)[nH]c1=O)N2.
What is the InChIKey of 5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is UXEJCMDKKRWXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c22-11-6-2-5-10-13(11)12(8-3-1-4-9(7-8)21(25)26)14-15(18-10)19-17(24)20-16(14)23/h1,3-4,7,12H,2,5-6H2,(H3,18,19,20,23,24).
What are the key properties of 5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 354.32 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 21237263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).