2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline

C21H12IN5O2 — CID 102260736

IUPAC2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline
SMILESO=[N+]([O-])c1ccc2nc(-c3nc4ccccc4[nH]3)c(-c3ccc(I)cc3)nc2c1
InChIInChI=1S/C21H12IN5O2/c22-13-7-5-12(6-8-13)19-20(21-25-15-3-1-2-4-16(15)26-21)23-17-10-9-14(27(28)29)11-18(17)24-19/h1-11H,(H,25,26)
InChIKeyOHKQTHMWNFFGKU-UHFFFAOYSA-N
MW493.26 g/mol
LogP5.35
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline

2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline (PubChem CID 102260736) has the molecular formula C21H12IN5O2 and a molecular weight of 493.26 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline
PubChem CID102260736
Molecular FormulaC21H12IN5O2
Molecular Weight493.26 g/mol
Exact Mass493.00
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline
SMILESO=[N+]([O-])c1ccc2nc(-c3nc4ccccc4[nH]3)c(-c3ccc(I)cc3)nc2c1
InChIInChI=1S/C21H12IN5O2/c22-13-7-5-12(6-8-13)19-20(21-25-15-3-1-2-4-16(15)26-21)23-17-10-9-14(27(28)29)11-18(17)24-19/h1-11H,(H,25,26)
InChIKeyOHKQTHMWNFFGKU-UHFFFAOYSA-N
XLogP5.35
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.26
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-bis(4-methylphenyl)-6-nitroquinoxaline
CID 2970023
5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole
CID 135550075
3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline
CID 59800540
4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole
CID 177443254
7-nitro-3-phenyl-1H-quinoxalin-2-one
CID 10754287
4-(1H-benzimidazol-2-yl)-2-nitrophenol
CID 135696400
2-(3-chloro-5-nitrophenyl)-1H-benzimidazole
CID 168553569
3-(3-nitrophenyl)-1H-quinoxalin-2-one
CID 129286598
2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 132847259
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-nitrobenzamide
CID 3584641
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
2-(2-bromophenyl)-6-nitro-1H-benzimidazole
CID 43829002

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline (CID 102260736) is 2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline is O=[N+]([O-])c1ccc2nc(-c3nc4ccccc4[nH]3)c(-c3ccc(I)cc3)nc2c1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline?
The InChIKey is OHKQTHMWNFFGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12IN5O2/c22-13-7-5-12(6-8-13)19-20(21-25-15-3-1-2-4-16(15)26-21)23-17-10-9-14(27(28)29)11-18(17)24-19/h1-11H,(H,25,26).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline?
2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline has a molecular weight of 493.26 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(4-iodophenyl)-6-nitroquinoxaline is sourced from PubChem (CID 102260736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).