2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate

C15H15N5O7 — CID 19101568

IUPAC2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate
SMILESCC(=O)OCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21.O
InChIInChI=1S/C15H13N5O6.H2O/c1-9(21)26-5-4-19-11-7-12(18-3-2-16-8-18)13(20(24)25)6-10(11)17-14(22)15(19)23;/h2-3,6-8H,4-5H2,1H3,(H,17,22);1H2
InChIKeyZTKDICBDZXYQFF-UHFFFAOYSA-N
MW377.31 g/mol
LogP-0.48
Rot. Bonds5

About 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate

2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate (PubChem CID 19101568) has the molecular formula C15H15N5O7 and a molecular weight of 377.31 g/mol. Its IUPAC name is 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate.

Molecular Properties

Compound Name2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate
PubChem CID19101568
Molecular FormulaC15H15N5O7
Molecular Weight377.31 g/mol
Exact Mass377.10
IUPAC Name2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate
SMILESCC(=O)OCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21.O
InChIInChI=1S/C15H13N5O6.H2O/c1-9(21)26-5-4-19-11-7-12(18-3-2-16-8-18)13(20(24)25)6-10(11)17-14(22)15(19)23;/h2-3,6-8H,4-5H2,1H3,(H,17,22);1H2
InChIKeyZTKDICBDZXYQFF-UHFFFAOYSA-N
XLogP-0.48
TPSA173.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate
CID 170341283
6-imidazol-1-yl-4-(3-methylbutyl)-7-nitro-1H-quinoxaline-2,3-dione
CID 10641103
6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid
CID 70299055
5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid
CID 18695393
sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid
CID 173295954
2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid
CID 67558950
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
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
1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid
CID 70298753
N-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide
CID 22097104

Frequently Asked Questions

What is the IUPAC name of 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate?
The IUPAC name of 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate (CID 19101568) is 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate.
What is the SMILES notation for 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate?
The canonical SMILES for 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate is CC(=O)OCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21.O.
What is the InChIKey of 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate?
The InChIKey is ZTKDICBDZXYQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O6.H2O/c1-9(21)26-5-4-19-11-7-12(18-3-2-16-8-18)13(20(24)25)6-10(11)17-14(22)15(19)23;/h2-3,6-8H,4-5H2,1H3,(H,17,22);1H2.
What are the key properties of 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate?
2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate has a molecular weight of 377.31 g/mol, XLogP of -0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate is sourced from PubChem (CID 19101568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).