2-(iodomethyl)-6-nitro-1H-benzimidazole

C8H6IN3O2 — CID 119085279

IUPAC2-(iodomethyl)-6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(CI)[nH]c2c1
InChIInChI=1S/C8H6IN3O2/c9-4-8-10-6-2-1-5(12(13)14)3-7(6)11-8/h1-3H,4H2,(H,10,11)
InChIKeyBROSOXWPPFCREN-UHFFFAOYSA-N
MW303.06 g/mol
LogP2.41
Rot. Bonds2

About 2-(iodomethyl)-6-nitro-1H-benzimidazole

2-(iodomethyl)-6-nitro-1H-benzimidazole (PubChem CID 119085279) has the molecular formula C8H6IN3O2 and a molecular weight of 303.06 g/mol. Its IUPAC name is 2-(iodomethyl)-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-(iodomethyl)-6-nitro-1H-benzimidazole
PubChem CID119085279
Molecular FormulaC8H6IN3O2
Molecular Weight303.06 g/mol
Exact Mass302.95
IUPAC Name2-(iodomethyl)-6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(CI)[nH]c2c1
InChIInChI=1S/C8H6IN3O2/c9-4-8-10-6-2-1-5(12(13)14)3-7(6)11-8/h1-3H,4H2,(H,10,11)
InChIKeyBROSOXWPPFCREN-UHFFFAOYSA-N
XLogP2.41
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.06
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
CID 145237934
CID 145237934
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid
CID 1093223
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole
CID 4915687
2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole
CID 42604377
2-chloro-6-nitro-1H-benzimidazole;ethane
CID 144800712
N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide
CID 30160078
4-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide
CID 30160086
7-nitro-3-phenyl-1H-quinoxalin-2-one
CID 10754287
6-nitro-2-[(Z)-2-phenylethenyl]-1H-benzimidazole
CID 92970296

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-6-nitro-1H-benzimidazole?
The IUPAC name of 2-(iodomethyl)-6-nitro-1H-benzimidazole (CID 119085279) is 2-(iodomethyl)-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-(iodomethyl)-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-(iodomethyl)-6-nitro-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(CI)[nH]c2c1.
What is the InChIKey of 2-(iodomethyl)-6-nitro-1H-benzimidazole?
The InChIKey is BROSOXWPPFCREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN3O2/c9-4-8-10-6-2-1-5(12(13)14)3-7(6)11-8/h1-3H,4H2,(H,10,11).
What are the key properties of 2-(iodomethyl)-6-nitro-1H-benzimidazole?
2-(iodomethyl)-6-nitro-1H-benzimidazole has a molecular weight of 303.06 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-6-nitro-1H-benzimidazole is sourced from PubChem (CID 119085279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).