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

C16H14N4O7 — CID 19696160

IUPAC8-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione
SMILESCc1o[nH]c(=O)c1COC1Cc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C16H14N4O7/c1-6-10(14(21)19-27-6)5-26-7-2-8-9(3-7)13-11(4-12(8)20(24)25)17-15(22)16(23)18-13/h4,7H,2-3,5H2,1H3,(H,17,22)(H,18,23)(H,19,21)
InChIKeyULBVHXBQQZHNMW-UHFFFAOYSA-N
MW374.31 g/mol
LogP0.40
Rot. Bonds4

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

8-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione (PubChem CID 19696160) has the molecular formula C16H14N4O7 and a molecular weight of 374.31 g/mol. Its IUPAC name is 8-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name8-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione
PubChem CID19696160
Molecular FormulaC16H14N4O7
Molecular Weight374.31 g/mol
Exact Mass374.09
IUPAC Name8-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione
SMILESCc1o[nH]c(=O)c1COC1Cc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C16H14N4O7/c1-6-10(14(21)19-27-6)5-26-7-2-8-9(3-7)13-11(4-12(8)20(24)25)17-15(22)16(23)18-13/h4,7H,2-3,5H2,1H3,(H,17,22)(H,18,23)(H,19,21)
InChIKeyULBVHXBQQZHNMW-UHFFFAOYSA-N
XLogP0.40
TPSA164.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 50.40
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-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The IUPAC name of 8-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione (CID 19696160) is 8-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione.
What is the SMILES notation for 8-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The canonical SMILES for 8-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione is Cc1o[nH]c(=O)c1COC1Cc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1.
What is the InChIKey of 8-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The InChIKey is ULBVHXBQQZHNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O7/c1-6-10(14(21)19-27-6)5-26-7-2-8-9(3-7)13-11(4-12(8)20(24)25)17-15(22)16(23)18-13/h4,7H,2-3,5H2,1H3,(H,17,22)(H,18,23)(H,19,21).
What are the key properties of 8-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
8-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione has a molecular weight of 374.31 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione is sourced from PubChem (CID 19696160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).