3-[2-(cyclohexen-1-yl)ethyl]-2-(4-nitrophenyl)imidazo[4,5-b]quinoxaline

C23H21N5O2 — CID 1423358

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-2-(4-nitrophenyl)imidazo[4,5-b]quinoxaline
SMILESO=[N+]([O-])c1ccc(-c2nc3nc4ccccc4nc3n2CCC2=CCCCC2)cc1
InChIInChI=1S/C23H21N5O2/c29-28(30)18-12-10-17(11-13-18)22-26-21-23(25-20-9-5-4-8-19(20)24-21)27(22)15-14-16-6-2-1-3-7-16/h4-6,8-13H,1-3,7,14-15H2
InChIKeyWBAONQJDHLQVPC-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.45
Rot. Bonds5

About 3-[2-(cyclohexen-1-yl)ethyl]-2-(4-nitrophenyl)imidazo[4,5-b]quinoxaline

3-[2-(cyclohexen-1-yl)ethyl]-2-(4-nitrophenyl)imidazo[4,5-b]quinoxaline (PubChem CID 1423358) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-2-(4-nitrophenyl)imidazo[4,5-b]quinoxaline.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-2-(4-nitrophenyl)imidazo[4,5-b]quinoxaline
PubChem CID1423358
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-2-(4-nitrophenyl)imidazo[4,5-b]quinoxaline
SMILESO=[N+]([O-])c1ccc(-c2nc3nc4ccccc4nc3n2CCC2=CCCCC2)cc1
InChIInChI=1S/C23H21N5O2/c29-28(30)18-12-10-17(11-13-18)22-26-21-23(25-20-9-5-4-8-19(20)24-21)27(22)15-14-16-6-2-1-3-7-16/h4-6,8-13H,1-3,7,14-15H2
InChIKeyWBAONQJDHLQVPC-UHFFFAOYSA-N
XLogP5.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 3-[2-(cyclohexen-1-yl)ethyl]-2-(4-nitrophenyl)imidazo[4,5-b]quinoxaline?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2-(4-nitrophenyl)imidazo[4,5-b]quinoxaline (CID 1423358) is 3-[2-(cyclohexen-1-yl)ethyl]-2-(4-nitrophenyl)imidazo[4,5-b]quinoxaline.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-2-(4-nitrophenyl)imidazo[4,5-b]quinoxaline?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-2-(4-nitrophenyl)imidazo[4,5-b]quinoxaline is O=[N+]([O-])c1ccc(-c2nc3nc4ccccc4nc3n2CCC2=CCCCC2)cc1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-2-(4-nitrophenyl)imidazo[4,5-b]quinoxaline?
The InChIKey is WBAONQJDHLQVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c29-28(30)18-12-10-17(11-13-18)22-26-21-23(25-20-9-5-4-8-19(20)24-21)27(22)15-14-16-6-2-1-3-7-16/h4-6,8-13H,1-3,7,14-15H2.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-2-(4-nitrophenyl)imidazo[4,5-b]quinoxaline?
3-[2-(cyclohexen-1-yl)ethyl]-2-(4-nitrophenyl)imidazo[4,5-b]quinoxaline has a molecular weight of 399.45 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-2-(4-nitrophenyl)imidazo[4,5-b]quinoxaline is sourced from PubChem (CID 1423358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).