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

C17H14N4O8 — CID 67769944

IUPAC(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl) 2-(5-methyl-3-oxo-1,2-oxazol-4-yl)acetate
SMILESCc1o[nH]c(=O)c1CC(=O)OC1Cc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C17H14N4O8/c1-6-8(15(23)20-29-6)4-13(22)28-7-2-9-10(3-7)14-11(5-12(9)21(26)27)18-16(24)17(25)19-14/h5,7H,2-4H2,1H3,(H,18,24)(H,19,25)(H,20,23)
InChIKeyNNZATOFBPHITML-UHFFFAOYSA-N
MW402.32 g/mol
LogP-0.03
Rot. Bonds4

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

(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl) 2-(5-methyl-3-oxo-1,2-oxazol-4-yl)acetate (PubChem CID 67769944) has the molecular formula C17H14N4O8 and a molecular weight of 402.32 g/mol. Its IUPAC name is (6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl) 2-(5-methyl-3-oxo-1,2-oxazol-4-yl)acetate.

Molecular Properties

Compound Name(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl) 2-(5-methyl-3-oxo-1,2-oxazol-4-yl)acetate
PubChem CID67769944
Molecular FormulaC17H14N4O8
Molecular Weight402.32 g/mol
Exact Mass402.08
IUPAC Name(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl) 2-(5-methyl-3-oxo-1,2-oxazol-4-yl)acetate
SMILESCc1o[nH]c(=O)c1CC(=O)OC1Cc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C17H14N4O8/c1-6-8(15(23)20-29-6)4-13(22)28-7-2-9-10(3-7)14-11(5-12(9)21(26)27)18-16(24)17(25)19-14/h5,7H,2-4H2,1H3,(H,18,24)(H,19,25)(H,20,23)
InChIKeyNNZATOFBPHITML-UHFFFAOYSA-N
XLogP-0.03
TPSA181.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 (6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl) 2-(5-methyl-3-oxo-1,2-oxazol-4-yl)acetate?
The IUPAC name of (6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl) 2-(5-methyl-3-oxo-1,2-oxazol-4-yl)acetate (CID 67769944) is (6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl) 2-(5-methyl-3-oxo-1,2-oxazol-4-yl)acetate.
What is the SMILES notation for (6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl) 2-(5-methyl-3-oxo-1,2-oxazol-4-yl)acetate?
The canonical SMILES for (6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl) 2-(5-methyl-3-oxo-1,2-oxazol-4-yl)acetate is Cc1o[nH]c(=O)c1CC(=O)OC1Cc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1.
What is the InChIKey of (6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl) 2-(5-methyl-3-oxo-1,2-oxazol-4-yl)acetate?
The InChIKey is NNZATOFBPHITML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O8/c1-6-8(15(23)20-29-6)4-13(22)28-7-2-9-10(3-7)14-11(5-12(9)21(26)27)18-16(24)17(25)19-14/h5,7H,2-4H2,1H3,(H,18,24)(H,19,25)(H,20,23).
What are the key properties of (6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl) 2-(5-methyl-3-oxo-1,2-oxazol-4-yl)acetate?
(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl) 2-(5-methyl-3-oxo-1,2-oxazol-4-yl)acetate has a molecular weight of 402.32 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl) 2-(5-methyl-3-oxo-1,2-oxazol-4-yl)acetate is sourced from PubChem (CID 67769944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).