6-iodo-1H-benzimidazole-4-carboxylic acid

C8H5IN2O2 — CID 131078743

IUPAC6-iodo-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cc(I)cc2[nH]cnc12
InChIInChI=1S/C8H5IN2O2/c9-4-1-5(8(12)13)7-6(2-4)10-3-11-7/h1-3H,(H,10,11)(H,12,13)
InChIKeyIEWGBJQDROXXRH-UHFFFAOYSA-N
MW288.04 g/mol
LogP1.87
Rot. Bonds1

About 6-iodo-1H-benzimidazole-4-carboxylic acid

6-iodo-1H-benzimidazole-4-carboxylic acid (PubChem CID 131078743) has the molecular formula C8H5IN2O2 and a molecular weight of 288.04 g/mol. Its IUPAC name is 6-iodo-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-iodo-1H-benzimidazole-4-carboxylic acid
PubChem CID131078743
Molecular FormulaC8H5IN2O2
Molecular Weight288.04 g/mol
Exact Mass287.94
IUPAC Name6-iodo-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cc(I)cc2[nH]cnc12
InChIInChI=1S/C8H5IN2O2/c9-4-1-5(8(12)13)7-6(2-4)10-3-11-7/h1-3H,(H,10,11)(H,12,13)
InChIKeyIEWGBJQDROXXRH-UHFFFAOYSA-N
XLogP1.87
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.04
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1H-benzimidazole-4-carboxylic acid
CID 2771758
6-morpholin-4-yl-1H-benzimidazole-4-carboxylic acid
CID 118539723
6-[(5-cyanopyrimidin-2-yl)amino]-1H-benzimidazole-4-carboxylic acid
CID 156562461
4-(difluoromethyl)-6-iodo-1H-benzimidazole
CID 130952734
6-iodo-4-(trifluoromethyl)-1H-benzimidazole
CID 130981899
1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid
CID 174935397
6-amino-1H-benzimidazole-4-carboxamide
CID 121232289
3-(6-chloro-1H-benzimidazol-4-yl)-3-oxopropanoic acid
CID 170887194
6-sulfanyl-1H-benzimidazole-4-carbonyl chloride
CID 131190477
6-(2-chloro-4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid
CID 156890014
4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid
CID 131609729
6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride
CID 130772160

Frequently Asked Questions

What is the IUPAC name of 6-iodo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-iodo-1H-benzimidazole-4-carboxylic acid (CID 131078743) is 6-iodo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-iodo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-iodo-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cc(I)cc2[nH]cnc12.
What is the InChIKey of 6-iodo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is IEWGBJQDROXXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5IN2O2/c9-4-1-5(8(12)13)7-6(2-4)10-3-11-7/h1-3H,(H,10,11)(H,12,13).
What are the key properties of 6-iodo-1H-benzimidazole-4-carboxylic acid?
6-iodo-1H-benzimidazole-4-carboxylic acid has a molecular weight of 288.04 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 131078743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).