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

C17H17N5O6 — CID 170341283

IUPACethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21
InChIInChI=1S/C17H17N5O6/c1-2-28-15(23)4-3-6-21-12-9-13(20-7-5-18-10-20)14(22(26)27)8-11(12)19-16(24)17(21)25/h5,7-10H,2-4,6H2,1H3,(H,19,24)
InChIKeyRPBOJSZDVVGRPQ-UHFFFAOYSA-N
MW387.35 g/mol
LogP1.13
Rot. Bonds7

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

ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate (PubChem CID 170341283) has the molecular formula C17H17N5O6 and a molecular weight of 387.35 g/mol. Its IUPAC name is ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate
PubChem CID170341283
Molecular FormulaC17H17N5O6
Molecular Weight387.35 g/mol
Exact Mass387.12
IUPAC Nameethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21
InChIInChI=1S/C17H17N5O6/c1-2-28-15(23)4-3-6-21-12-9-13(20-7-5-18-10-20)14(22(26)27)8-11(12)19-16(24)17(21)25/h5,7-10H,2-4,6H2,1H3,(H,19,24)
InChIKeyRPBOJSZDVVGRPQ-UHFFFAOYSA-N
XLogP1.13
TPSA142.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 51.13
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'}

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Related Compounds

6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid
CID 70299055
2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate
CID 19101568
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
6-imidazol-1-yl-4-(3-methylbutyl)-7-nitro-1H-quinoxaline-2,3-dione
CID 10641103
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
2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid
CID 67558950
ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate
CID 18695425
6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 5486547
7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate
CID 23295788
ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate
CID 15484802
1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid
CID 70298753

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate?
The IUPAC name of ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate (CID 170341283) is ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate?
The canonical SMILES for ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate is CCOC(=O)CCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21.
What is the InChIKey of ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate?
The InChIKey is RPBOJSZDVVGRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O6/c1-2-28-15(23)4-3-6-21-12-9-13(20-7-5-18-10-20)14(22(26)27)8-11(12)19-16(24)17(21)25/h5,7-10H,2-4,6H2,1H3,(H,19,24).
What are the key properties of ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate?
ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate has a molecular weight of 387.35 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate is sourced from PubChem (CID 170341283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).