2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid

C13H12N5O7P — CID 67558950

IUPAC2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid
SMILESO=c1[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2n(CCP(=O)(O)O)c1=O
InChIInChI=1S/C13H12N5O7P/c19-12-13(20)17(3-4-26(23,24)25)9-6-11(18(21)22)10(5-8(9)15-12)16-2-1-14-7-16/h1-2,5-7H,3-4H2,(H,15,19)(H2,23,24,25)
InChIKeyCHAMCMXPSBMHOM-UHFFFAOYSA-N
MW381.24 g/mol
LogP-0.04
Rot. Bonds5

About 2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid

2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid (PubChem CID 67558950) has the molecular formula C13H12N5O7P and a molecular weight of 381.24 g/mol. Its IUPAC name is 2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid.

Molecular Properties

Compound Name2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid
PubChem CID67558950
Molecular FormulaC13H12N5O7P
Molecular Weight381.24 g/mol
Exact Mass381.05
IUPAC Name2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid
SMILESO=c1[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2n(CCP(=O)(O)O)c1=O
InChIInChI=1S/C13H12N5O7P/c19-12-13(20)17(3-4-26(23,24)25)9-6-11(18(21)22)10(5-8(9)15-12)16-2-1-14-7-16/h1-2,5-7H,3-4H2,(H,15,19)(H2,23,24,25)
InChIKeyCHAMCMXPSBMHOM-UHFFFAOYSA-N
XLogP-0.04
TPSA173.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

6-imidazol-1-yl-4-(3-methylbutyl)-7-nitro-1H-quinoxaline-2,3-dione
CID 10641103
2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate
CID 19101568
6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid
CID 70299055
sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid
CID 173295954
5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid
CID 18695393
ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate
CID 170341283
6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 5486547
8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10851501
4-(1-azabicyclo[2.2.2]octan-3-yl)-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione;dihydrate
CID 19101622
N-[2,2-dimethyl-3-[methyl(prop-2-ynyl)amino]oxypropyl]-4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanamide
CID 170597206
1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid
CID 70298753
7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate
CID 23295788

Frequently Asked Questions

What is the IUPAC name of 2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid?
The IUPAC name of 2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid (CID 67558950) is 2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid.
What is the SMILES notation for 2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid?
The canonical SMILES for 2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid is O=c1[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2n(CCP(=O)(O)O)c1=O.
What is the InChIKey of 2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid?
The InChIKey is CHAMCMXPSBMHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N5O7P/c19-12-13(20)17(3-4-26(23,24)25)9-6-11(18(21)22)10(5-8(9)15-12)16-2-1-14-7-16/h1-2,5-7H,3-4H2,(H,15,19)(H2,23,24,25).
What are the key properties of 2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid?
2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid has a molecular weight of 381.24 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid is sourced from PubChem (CID 67558950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).