5-[[benzyl(methyl)amino]methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium

C17H18N4O7P+ — CID 23297967

IUPAC5-[[benzyl(methyl)amino]methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium
SMILESCN(Cc1ccccc1)Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.O=[P+](O)O
InChIInChI=1S/C17H16N4O4.HO3P/c1-20(9-11-5-3-2-4-6-11)10-12-7-13(21(24)25)8-14-15(12)19-17(23)16(22)18-14;1-4(2)3/h2-8H,9-10H2,1H3,(H,18,22)(H,19,23);(H-,1,2,3)/p+1
InChIKeyJNHLPTUKILEDPU-UHFFFAOYSA-O
MW421.33 g/mol
LogP1.38
Rot. Bonds5

About 5-[[benzyl(methyl)amino]methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium

5-[[benzyl(methyl)amino]methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium (PubChem CID 23297967) has the molecular formula C17H18N4O7P+ and a molecular weight of 421.33 g/mol. Its IUPAC name is 5-[[benzyl(methyl)amino]methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium.

Molecular Properties

Compound Name5-[[benzyl(methyl)amino]methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium
PubChem CID23297967
Molecular FormulaC17H18N4O7P+
Molecular Weight421.33 g/mol
Exact Mass421.09
IUPAC Name5-[[benzyl(methyl)amino]methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium
SMILESCN(Cc1ccccc1)Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.O=[P+](O)O
InChIInChI=1S/C17H16N4O4.HO3P/c1-20(9-11-5-3-2-4-6-11)10-12-7-13(21(24)25)8-14-15(12)19-17(23)16(22)18-14;1-4(2)3/h2-8H,9-10H2,1H3,(H,18,22)(H,19,23);(H-,1,2,3)/p+1
InChIKeyJNHLPTUKILEDPU-UHFFFAOYSA-O
XLogP1.38
TPSA169.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(methyl)amino]methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium?
The IUPAC name of 5-[[benzyl(methyl)amino]methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium (CID 23297967) is 5-[[benzyl(methyl)amino]methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium.
What is the SMILES notation for 5-[[benzyl(methyl)amino]methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium?
The canonical SMILES for 5-[[benzyl(methyl)amino]methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium is CN(Cc1ccccc1)Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.O=[P+](O)O.
What is the InChIKey of 5-[[benzyl(methyl)amino]methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium?
The InChIKey is JNHLPTUKILEDPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N4O4.HO3P/c1-20(9-11-5-3-2-4-6-11)10-12-7-13(21(24)25)8-14-15(12)19-17(23)16(22)18-14;1-4(2)3/h2-8H,9-10H2,1H3,(H,18,22)(H,19,23);(H-,1,2,3)/p+1.
What are the key properties of 5-[[benzyl(methyl)amino]methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium?
5-[[benzyl(methyl)amino]methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium has a molecular weight of 421.33 g/mol, XLogP of 1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(methyl)amino]methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium is sourced from PubChem (CID 23297967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).