3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

C13H7N9O5 — CID 135448106

IUPAC3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
SMILESO=c1[nH]c(=O)c2nnc(/N=N/c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)nc2[nH]1
InChIInChI=1S/C13H7N9O5/c23-10-7(5-3-4(22(26)27)1-2-6(5)14-10)18-20-12-15-9-8(19-21-12)11(24)17-13(25)16-9/h1-3,14,23H,(H2,15,16,17,21,24,25)/b20-18+
InChIKeyGFDLPWBNWBHZBF-CZIZESTLSA-N
MW369.26 g/mol
LogP0.91
Rot. Bonds3

About 3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione (PubChem CID 135448106) has the molecular formula C13H7N9O5 and a molecular weight of 369.26 g/mol. Its IUPAC name is 3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
PubChem CID135448106
Molecular FormulaC13H7N9O5
Molecular Weight369.26 g/mol
Exact Mass369.06
IUPAC Name3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
SMILESO=c1[nH]c(=O)c2nnc(/N=N/c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)nc2[nH]1
InChIInChI=1S/C13H7N9O5/c23-10-7(5-3-4(22(26)27)1-2-6(5)14-10)18-20-12-15-9-8(19-21-12)11(24)17-13(25)16-9/h1-3,14,23H,(H2,15,16,17,21,24,25)/b20-18+
InChIKeyGFDLPWBNWBHZBF-CZIZESTLSA-N
XLogP0.91
TPSA208.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 4658670
1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide
CID 135486408
3-ethyl-2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]quinazolin-4-one
CID 135839887
5-nitro-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]diazenyl]-1H-indol-2-ol
CID 176513821
N,N'-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]octanediamide
CID 135544236
[amino(sulfanyl)methylidene]-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]azanium
CID 91932643
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzenesulfonamide
CID 3718763
3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol
CID 176514028
3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol
CID 176513919
N-[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2,2-diphenylacetamide
CID 3838454
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]pyridine-2-carboxamide
CID 3101810
(2R)-2-hydroxy-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenylacetamide
CID 135617256

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione?
The IUPAC name of 3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione (CID 135448106) is 3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione?
The canonical SMILES for 3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione is O=c1[nH]c(=O)c2nnc(/N=N/c3c(O)[nH]c4ccc([N+](=O)[O-])cc34)nc2[nH]1.
What is the InChIKey of 3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione?
The InChIKey is GFDLPWBNWBHZBF-CZIZESTLSA-N. The full InChI is InChI=1S/C13H7N9O5/c23-10-7(5-3-4(22(26)27)1-2-6(5)14-10)18-20-12-15-9-8(19-21-12)11(24)17-13(25)16-9/h1-3,14,23H,(H2,15,16,17,21,24,25)/b20-18+.
What are the key properties of 3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione?
3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione has a molecular weight of 369.26 g/mol, XLogP of 0.91, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 135448106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).