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

C16H20N4O4 — CID 10042379

IUPAC8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione
SMILESCCC(C)CN1CCc2c(c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1
InChIInChI=1S/C16H20N4O4/c1-3-9(2)7-19-5-4-10-11(8-19)13(20(23)24)6-12-14(10)18-16(22)15(21)17-12/h6,9H,3-5,7-8H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyBSQRVYOCSVWDTC-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.53
Rot. Bonds4

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

8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione (PubChem CID 10042379) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione
PubChem CID10042379
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione
SMILESCCC(C)CN1CCc2c(c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1
InChIInChI=1S/C16H20N4O4/c1-3-9(2)7-19-5-4-10-11(8-19)13(20(23)24)6-12-14(10)18-16(22)15(21)17-12/h6,9H,3-5,7-8H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyBSQRVYOCSVWDTC-UHFFFAOYSA-N
XLogP1.53
TPSA112.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.53
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 8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione?
The IUPAC name of 8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione (CID 10042379) is 8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione.
What is the SMILES notation for 8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione?
The canonical SMILES for 8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione is CCC(C)CN1CCc2c(c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1.
What is the InChIKey of 8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione?
The InChIKey is BSQRVYOCSVWDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-3-9(2)7-19-5-4-10-11(8-19)13(20(23)24)6-12-14(10)18-16(22)15(21)17-12/h6,9H,3-5,7-8H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of 8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione?
8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione has a molecular weight of 332.36 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione is sourced from PubChem (CID 10042379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).