1-(diethoxyphosphorylmethyl)-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

C14H16N5O6P — CID 19421404

IUPAC1-(diethoxyphosphorylmethyl)-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCOP(=O)(Cc1nnc2c(=O)[nH]c3cc([N+](=O)[O-])ccc3n12)OCC
InChIInChI=1S/C14H16N5O6P/c1-3-24-26(23,25-4-2)8-12-16-17-13-14(20)15-10-7-9(19(21)22)5-6-11(10)18(12)13/h5-7H,3-4,8H2,1-2H3,(H,15,20)
InChIKeyWOALGIJXYCWIGZ-UHFFFAOYSA-N
MW381.29 g/mol
LogP2.25
Rot. Bonds7

About 1-(diethoxyphosphorylmethyl)-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

1-(diethoxyphosphorylmethyl)-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 19421404) has the molecular formula C14H16N5O6P and a molecular weight of 381.29 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID19421404
Molecular FormulaC14H16N5O6P
Molecular Weight381.29 g/mol
Exact Mass381.08
IUPAC Name1-(diethoxyphosphorylmethyl)-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCOP(=O)(Cc1nnc2c(=O)[nH]c3cc([N+](=O)[O-])ccc3n12)OCC
InChIInChI=1S/C14H16N5O6P/c1-3-24-26(23,25-4-2)8-12-16-17-13-14(20)15-10-7-9(19(21)22)5-6-11(10)18(12)13/h5-7H,3-4,8H2,1-2H3,(H,15,20)
InChIKeyWOALGIJXYCWIGZ-UHFFFAOYSA-N
XLogP2.25
TPSA141.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

12-(diethoxyphosphorylmethyl)-11,13,14,17-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaen-16-one
CID 19421406
1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene
CID 132525939
6-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 4038142
tert-butyl 2-(5-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 140526433
3-methyl-7-nitro-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 162676000
1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
2-diethoxyphosphoryl-1-methyl-4-nitrobenzene
CID 166610076
3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one
CID 19811332
3-(3-aminopropyl)-6-nitro-1H-benzimidazole-2-thione
CID 56666495
4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole
CID 139016430
4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile
CID 135072070
5-(diethoxyphosphorylmethyl)-1H-pyrimidine-2,4-dione
CID 10515594

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 19421404) is 1-(diethoxyphosphorylmethyl)-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is CCOP(=O)(Cc1nnc2c(=O)[nH]c3cc([N+](=O)[O-])ccc3n12)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is WOALGIJXYCWIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N5O6P/c1-3-24-26(23,25-4-2)8-12-16-17-13-14(20)15-10-7-9(19(21)22)5-6-11(10)18(12)13/h5-7H,3-4,8H2,1-2H3,(H,15,20).
What are the key properties of 1-(diethoxyphosphorylmethyl)-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
1-(diethoxyphosphorylmethyl)-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 381.29 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 19421404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).