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

C17H16N4O7 — CID 19696157

IUPAC9-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione
SMILESCc1o[nH]c(=O)c1COC1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C17H16N4O7/c1-7-11(15(22)20-28-7)6-27-8-2-3-9-10(4-8)14-12(5-13(9)21(25)26)18-16(23)17(24)19-14/h5,8H,2-4,6H2,1H3,(H,18,23)(H,19,24)(H,20,22)
InChIKeyLNKIIJAVDGESHD-UHFFFAOYSA-N
MW388.34 g/mol
LogP0.79
Rot. Bonds4

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

9-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione (PubChem CID 19696157) has the molecular formula C17H16N4O7 and a molecular weight of 388.34 g/mol. Its IUPAC name is 9-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name9-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione
PubChem CID19696157
Molecular FormulaC17H16N4O7
Molecular Weight388.34 g/mol
Exact Mass388.10
IUPAC Name9-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione
SMILESCc1o[nH]c(=O)c1COC1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C17H16N4O7/c1-7-11(15(22)20-28-7)6-27-8-2-3-9-10(4-8)14-12(5-13(9)21(25)26)18-16(23)17(24)19-14/h5,8H,2-4,6H2,1H3,(H,18,23)(H,19,24)(H,20,22)
InChIKeyLNKIIJAVDGESHD-UHFFFAOYSA-N
XLogP0.79
TPSA164.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 50.79
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-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione?
The IUPAC name of 9-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione (CID 19696157) is 9-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione.
What is the SMILES notation for 9-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione?
The canonical SMILES for 9-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione is Cc1o[nH]c(=O)c1COC1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1.
What is the InChIKey of 9-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione?
The InChIKey is LNKIIJAVDGESHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O7/c1-7-11(15(22)20-28-7)6-27-8-2-3-9-10(4-8)14-12(5-13(9)21(25)26)18-16(23)17(24)19-14/h5,8H,2-4,6H2,1H3,(H,18,23)(H,19,24)(H,20,22).
What are the key properties of 9-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione?
9-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione has a molecular weight of 388.34 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione is sourced from PubChem (CID 19696157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).