3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide

C17H13N3O4 — CID 163166882

IUPAC3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide
SMILESO=C1NC2=C(C(=O)c3ccccc32)C(c2cccc([NH+]([O-])O)c2)N1
InChIInChI=1S/C17H13N3O4/c21-16-12-7-2-1-6-11(12)15-13(16)14(18-17(22)19-15)9-4-3-5-10(8-9)20(23)24/h1-8,14,20,23H,(H2,18,19,22)
InChIKeyTVFSTEZOZUVKIG-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.05
Rot. Bonds2

About 3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide

3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide (PubChem CID 163166882) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide
PubChem CID163166882
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide
SMILESO=C1NC2=C(C(=O)c3ccccc32)C(c2cccc([NH+]([O-])O)c2)N1
InChIInChI=1S/C17H13N3O4/c21-16-12-7-2-1-6-11(12)15-13(16)14(18-17(22)19-15)9-4-3-5-10(8-9)20(23)24/h1-8,14,20,23H,(H2,18,19,22)
InChIKeyTVFSTEZOZUVKIG-UHFFFAOYSA-N
XLogP1.05
TPSA105.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-(5-oxo-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)benzeneamine oxide
CID 163130069
(4S)-4-[3-[hydroxy(oxido)amino]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 163130072
4-(3-bromophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540237
N-hydroxy-3-[(2R)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide
CID 163160776
N-hydroxy-3-[(2S)-4-(1-hydroxy-3-oxoinden-2-yl)-2,3-dihydro-1H-1,5-benzodiazepin-2-yl]benzeneamine oxide
CID 163160778
(4S)-4-(4-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 163144443
(4R)-4-(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 1477795
(4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 7090987
11-(4-methylphenyl)-10,11-dihydro-5H-indeno[2,1-c][1,5]benzodiazepin-12-one
CID 11695771
4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540149
4-(4-chloro-3-hydroxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-benzo[h]quinazoline-5,6-dione
CID 162664766
4-(3,5-dimethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540053

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide (CID 163166882) is 3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide is O=C1NC2=C(C(=O)c3ccccc32)C(c2cccc([NH+]([O-])O)c2)N1.
What is the InChIKey of 3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide?
The InChIKey is TVFSTEZOZUVKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c21-16-12-7-2-1-6-11(12)15-13(16)14(18-17(22)19-15)9-4-3-5-10(8-9)20(23)24/h1-8,14,20,23H,(H2,18,19,22).
What are the key properties of 3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide?
3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide has a molecular weight of 323.31 g/mol, XLogP of 1.05, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-4-yl)-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163166882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).