6,7-diethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione

C12H13N3O4 — CID 10611559

IUPAC6,7-diethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESCCc1cc2[nH]c(=O)c(=O)[nH]c2c([N+](=O)[O-])c1CC
InChIInChI=1S/C12H13N3O4/c1-3-6-5-8-9(14-12(17)11(16)13-8)10(15(18)19)7(6)4-2/h5H,3-4H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyDSMPVPUNARWELA-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.25
Rot. Bonds3

About 6,7-diethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione

6,7-diethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10611559) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 6,7-diethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6,7-diethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10611559
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name6,7-diethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESCCc1cc2[nH]c(=O)c(=O)[nH]c2c([N+](=O)[O-])c1CC
InChIInChI=1S/C12H13N3O4/c1-3-6-5-8-9(14-12(17)11(16)13-8)10(15(18)19)7(6)4-2/h5H,3-4H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyDSMPVPUNARWELA-UHFFFAOYSA-N
XLogP1.25
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6,7-diethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6,7-diethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione (CID 10611559) is 6,7-diethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6,7-diethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6,7-diethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione is CCc1cc2[nH]c(=O)c(=O)[nH]c2c([N+](=O)[O-])c1CC.
What is the InChIKey of 6,7-diethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is DSMPVPUNARWELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-3-6-5-8-9(14-12(17)11(16)13-8)10(15(18)19)7(6)4-2/h5H,3-4H2,1-2H3,(H,13,16)(H,14,17).
What are the key properties of 6,7-diethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione?
6,7-diethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 263.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10611559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).