[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]methylphosphonic acid

C10H11N4O7P — CID 5491960

IUPAC[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]methylphosphonic acid
SMILESO=c1[nH]c2cc([N+](=O)[O-])cc(CNCP(=O)(O)O)c2[nH]c1=O
InChIInChI=1S/C10H11N4O7P/c15-9-10(16)13-8-5(3-11-4-22(19,20)21)1-6(14(17)18)2-7(8)12-9/h1-2,11H,3-4H2,(H,12,15)(H,13,16)(H2,19,20,21)
InChIKeyABFMMCZFKUIJGQ-UHFFFAOYSA-N
MW330.19 g/mol
LogP-0.65
Rot. Bonds5

About [(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]methylphosphonic acid

[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]methylphosphonic acid (PubChem CID 5491960) has the molecular formula C10H11N4O7P and a molecular weight of 330.19 g/mol. Its IUPAC name is [(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]methylphosphonic acid.

Molecular Properties

Compound Name[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]methylphosphonic acid
PubChem CID5491960
Molecular FormulaC10H11N4O7P
Molecular Weight330.19 g/mol
Exact Mass330.04
IUPAC Name[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]methylphosphonic acid
SMILESO=c1[nH]c2cc([N+](=O)[O-])cc(CNCP(=O)(O)O)c2[nH]c1=O
InChIInChI=1S/C10H11N4O7P/c15-9-10(16)13-8-5(3-11-4-22(19,20)21)1-6(14(17)18)2-7(8)12-9/h1-2,11H,3-4H2,(H,12,15)(H,13,16)(H2,19,20,21)
InChIKeyABFMMCZFKUIJGQ-UHFFFAOYSA-N
XLogP-0.65
TPSA178.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
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 [(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]methylphosphonic acid?
The IUPAC name of [(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]methylphosphonic acid (CID 5491960) is [(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]methylphosphonic acid.
What is the SMILES notation for [(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]methylphosphonic acid?
The canonical SMILES for [(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]methylphosphonic acid is O=c1[nH]c2cc([N+](=O)[O-])cc(CNCP(=O)(O)O)c2[nH]c1=O.
What is the InChIKey of [(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]methylphosphonic acid?
The InChIKey is ABFMMCZFKUIJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N4O7P/c15-9-10(16)13-8-5(3-11-4-22(19,20)21)1-6(14(17)18)2-7(8)12-9/h1-2,11H,3-4H2,(H,12,15)(H,13,16)(H2,19,20,21).
What are the key properties of [(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]methylphosphonic acid?
[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]methylphosphonic acid has a molecular weight of 330.19 g/mol, XLogP of -0.65, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]methylphosphonic acid is sourced from PubChem (CID 5491960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).