6-nitro-9-propan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione

C14H16N4O4 — CID 10017901

IUPAC6-nitro-9-propan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione
SMILESCC(C)N1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C14H16N4O4/c1-7(2)17-4-3-8-9(6-17)12-10(5-11(8)18(21)22)15-13(19)14(20)16-12/h5,7H,3-4,6H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyAEDLNEYZMCRALO-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.89
Rot. Bonds2

About 6-nitro-9-propan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione

6-nitro-9-propan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione (PubChem CID 10017901) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 6-nitro-9-propan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-nitro-9-propan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione
PubChem CID10017901
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name6-nitro-9-propan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione
SMILESCC(C)N1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C14H16N4O4/c1-7(2)17-4-3-8-9(6-17)12-10(5-11(8)18(21)22)15-13(19)14(20)16-12/h5,7H,3-4,6H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyAEDLNEYZMCRALO-UHFFFAOYSA-N
XLogP0.89
TPSA112.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-9-propan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione?
The IUPAC name of 6-nitro-9-propan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione (CID 10017901) is 6-nitro-9-propan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione.
What is the SMILES notation for 6-nitro-9-propan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione?
The canonical SMILES for 6-nitro-9-propan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione is CC(C)N1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1.
What is the InChIKey of 6-nitro-9-propan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione?
The InChIKey is AEDLNEYZMCRALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-7(2)17-4-3-8-9(6-17)12-10(5-11(8)18(21)22)15-13(19)14(20)16-12/h5,7H,3-4,6H2,1-2H3,(H,15,19)(H,16,20).
What are the key properties of 6-nitro-9-propan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione?
6-nitro-9-propan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione has a molecular weight of 304.31 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-9-propan-2-yl-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione is sourced from PubChem (CID 10017901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).