8-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione

C17H16N4O7 — CID 19696187

IUPAC8-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione
SMILESCc1o[nH]c(=O)c1CCOC1Cc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C17H16N4O7/c1-7-9(15(22)20-28-7)2-3-27-8-4-10-11(5-8)14-12(6-13(10)21(25)26)18-16(23)17(24)19-14/h6,8H,2-5H2,1H3,(H,18,23)(H,19,24)(H,20,22)
InChIKeyZYNQNTHXSQGMKG-UHFFFAOYSA-N
MW388.34 g/mol
LogP0.44
Rot. Bonds5

About 8-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione

8-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione (PubChem CID 19696187) has the molecular formula C17H16N4O7 and a molecular weight of 388.34 g/mol. Its IUPAC name is 8-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name8-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione
PubChem CID19696187
Molecular FormulaC17H16N4O7
Molecular Weight388.34 g/mol
Exact Mass388.10
IUPAC Name8-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione
SMILESCc1o[nH]c(=O)c1CCOC1Cc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C17H16N4O7/c1-7-9(15(22)20-28-7)2-3-27-8-4-10-11(5-8)14-12(6-13(10)21(25)26)18-16(23)17(24)19-14/h6,8H,2-5H2,1H3,(H,18,23)(H,19,24)(H,20,22)
InChIKeyZYNQNTHXSQGMKG-UHFFFAOYSA-N
XLogP0.44
TPSA164.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 8-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The IUPAC name of 8-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione (CID 19696187) is 8-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione.
What is the SMILES notation for 8-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The canonical SMILES for 8-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione is Cc1o[nH]c(=O)c1CCOC1Cc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1.
What is the InChIKey of 8-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The InChIKey is ZYNQNTHXSQGMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O7/c1-7-9(15(22)20-28-7)2-3-27-8-4-10-11(5-8)14-12(6-13(10)21(25)26)18-16(23)17(24)19-14/h6,8H,2-5H2,1H3,(H,18,23)(H,19,24)(H,20,22).
What are the key properties of 8-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
8-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione has a molecular weight of 388.34 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione is sourced from PubChem (CID 19696187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).