3-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)imidazo[4,5-b]quinoxaline

C22H12N6O6 — CID 3362308

IUPAC3-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)imidazo[4,5-b]quinoxaline
SMILESO=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H12N6O6/c29-27(30)14-7-12(8-15(9-14)28(31)32)21-25-20-22(24-17-4-2-1-3-16(17)23-20)26(21)13-5-6-18-19(10-13)34-11-33-18/h1-10H,11H2
InChIKeyFBMLSAMSORBNGE-UHFFFAOYSA-N
MW456.37 g/mol
LogP4.18
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)imidazo[4,5-b]quinoxaline

3-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)imidazo[4,5-b]quinoxaline (PubChem CID 3362308) has the molecular formula C22H12N6O6 and a molecular weight of 456.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)imidazo[4,5-b]quinoxaline.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)imidazo[4,5-b]quinoxaline
PubChem CID3362308
Molecular FormulaC22H12N6O6
Molecular Weight456.37 g/mol
Exact Mass456.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)imidazo[4,5-b]quinoxaline
SMILESO=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H12N6O6/c29-27(30)14-7-12(8-15(9-14)28(31)32)21-25-20-22(24-17-4-2-1-3-16(17)23-20)26(21)13-5-6-18-19(10-13)34-11-33-18/h1-10H,11H2
InChIKeyFBMLSAMSORBNGE-UHFFFAOYSA-N
XLogP4.18
TPSA148.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 3-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)imidazo[4,5-b]quinoxaline?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)imidazo[4,5-b]quinoxaline (CID 3362308) is 3-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)imidazo[4,5-b]quinoxaline.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)imidazo[4,5-b]quinoxaline?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)imidazo[4,5-b]quinoxaline is O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)imidazo[4,5-b]quinoxaline?
The InChIKey is FBMLSAMSORBNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N6O6/c29-27(30)14-7-12(8-15(9-14)28(31)32)21-25-20-22(24-17-4-2-1-3-16(17)23-20)26(21)13-5-6-18-19(10-13)34-11-33-18/h1-10H,11H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)imidazo[4,5-b]quinoxaline?
3-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)imidazo[4,5-b]quinoxaline has a molecular weight of 456.37 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(3,5-dinitrophenyl)imidazo[4,5-b]quinoxaline is sourced from PubChem (CID 3362308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).