9-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione

C18H18N4O7 — CID 19696271

IUPAC9-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione
SMILESCc1o[nH]c(=O)c1CCOC1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C18H18N4O7/c1-8-10(16(23)21-29-8)4-5-28-9-2-3-11-12(6-9)15-13(7-14(11)22(26)27)19-17(24)18(25)20-15/h7,9H,2-6H2,1H3,(H,19,24)(H,20,25)(H,21,23)
InChIKeyVECONPCGEKAOGG-UHFFFAOYSA-N
MW402.36 g/mol
LogP0.83
Rot. Bonds5

About 9-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione

9-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione (PubChem CID 19696271) has the molecular formula C18H18N4O7 and a molecular weight of 402.36 g/mol. Its IUPAC name is 9-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name9-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione
PubChem CID19696271
Molecular FormulaC18H18N4O7
Molecular Weight402.36 g/mol
Exact Mass402.12
IUPAC Name9-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione
SMILESCc1o[nH]c(=O)c1CCOC1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C18H18N4O7/c1-8-10(16(23)21-29-8)4-5-28-9-2-3-11-12(6-9)15-13(7-14(11)22(26)27)19-17(24)18(25)20-15/h7,9H,2-6H2,1H3,(H,19,24)(H,20,25)(H,21,23)
InChIKeyVECONPCGEKAOGG-UHFFFAOYSA-N
XLogP0.83
TPSA164.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 50.83
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 9-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione?
The IUPAC name of 9-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione (CID 19696271) is 9-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione.
What is the SMILES notation for 9-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione?
The canonical SMILES for 9-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione is Cc1o[nH]c(=O)c1CCOC1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1.
What is the InChIKey of 9-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione?
The InChIKey is VECONPCGEKAOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O7/c1-8-10(16(23)21-29-8)4-5-28-9-2-3-11-12(6-9)15-13(7-14(11)22(26)27)19-17(24)18(25)20-15/h7,9H,2-6H2,1H3,(H,19,24)(H,20,25)(H,21,23).
What are the key properties of 9-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione?
9-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione has a molecular weight of 402.36 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(5-methyl-3-oxo-1,2-oxazol-4-yl)ethoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione is sourced from PubChem (CID 19696271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).