2-(5-nitrofuran-2-yl)-1-(2-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one

C22H17N5O4 — CID 72948312

IUPAC2-(5-nitrofuran-2-yl)-1-(2-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESCC(Cn1c(-c2ccc([N+](=O)[O-])o2)nc2cc3[nH]c(=O)cnc3cc21)c1ccccc1
InChIInChI=1S/C22H17N5O4/c1-13(14-5-3-2-4-6-14)12-26-18-10-15-16(24-20(28)11-23-15)9-17(18)25-22(26)19-7-8-21(31-19)27(29)30/h2-11,13H,12H2,1H3,(H,24,28)
InChIKeyZWTHTNALYGGOSS-UHFFFAOYSA-N
MW415.41 g/mol
LogP4.24
Rot. Bonds5

About 2-(5-nitrofuran-2-yl)-1-(2-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one

2-(5-nitrofuran-2-yl)-1-(2-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one (PubChem CID 72948312) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 2-(5-nitrofuran-2-yl)-1-(2-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one.

Molecular Properties

Compound Name2-(5-nitrofuran-2-yl)-1-(2-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one
PubChem CID72948312
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC Name2-(5-nitrofuran-2-yl)-1-(2-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one
SMILESCC(Cn1c(-c2ccc([N+](=O)[O-])o2)nc2cc3[nH]c(=O)cnc3cc21)c1ccccc1
InChIInChI=1S/C22H17N5O4/c1-13(14-5-3-2-4-6-14)12-26-18-10-15-16(24-20(28)11-23-15)9-17(18)25-22(26)19-7-8-21(31-19)27(29)30/h2-11,13H,12H2,1H3,(H,24,28)
InChIKeyZWTHTNALYGGOSS-UHFFFAOYSA-N
XLogP4.24
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-(5-nitrofuran-2-yl)-1-(2-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The IUPAC name of 2-(5-nitrofuran-2-yl)-1-(2-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one (CID 72948312) is 2-(5-nitrofuran-2-yl)-1-(2-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one.
What is the SMILES notation for 2-(5-nitrofuran-2-yl)-1-(2-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The canonical SMILES for 2-(5-nitrofuran-2-yl)-1-(2-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one is CC(Cn1c(-c2ccc([N+](=O)[O-])o2)nc2cc3[nH]c(=O)cnc3cc21)c1ccccc1.
What is the InChIKey of 2-(5-nitrofuran-2-yl)-1-(2-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one?
The InChIKey is ZWTHTNALYGGOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4/c1-13(14-5-3-2-4-6-14)12-26-18-10-15-16(24-20(28)11-23-15)9-17(18)25-22(26)19-7-8-21(31-19)27(29)30/h2-11,13H,12H2,1H3,(H,24,28).
What are the key properties of 2-(5-nitrofuran-2-yl)-1-(2-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one?
2-(5-nitrofuran-2-yl)-1-(2-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one has a molecular weight of 415.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitrofuran-2-yl)-1-(2-phenylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one is sourced from PubChem (CID 72948312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).