ethyl 4-iodo-1H-benzimidazole-2-carboxylate

C10H9IN2O2 — CID 131472468

IUPACethyl 4-iodo-1H-benzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(I)cccc2[nH]1
InChIInChI=1S/C10H9IN2O2/c1-2-15-10(14)9-12-7-5-3-4-6(11)8(7)13-9/h3-5H,2H2,1H3,(H,12,13)
InChIKeyGMCXJROSFKPPCQ-UHFFFAOYSA-N
MW316.10 g/mol
LogP2.34
Rot. Bonds2

About ethyl 4-iodo-1H-benzimidazole-2-carboxylate

ethyl 4-iodo-1H-benzimidazole-2-carboxylate (PubChem CID 131472468) has the molecular formula C10H9IN2O2 and a molecular weight of 316.10 g/mol. Its IUPAC name is ethyl 4-iodo-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-iodo-1H-benzimidazole-2-carboxylate
PubChem CID131472468
Molecular FormulaC10H9IN2O2
Molecular Weight316.10 g/mol
Exact Mass315.97
IUPAC Nameethyl 4-iodo-1H-benzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(I)cccc2[nH]1
InChIInChI=1S/C10H9IN2O2/c1-2-15-10(14)9-12-7-5-3-4-6(11)8(7)13-9/h3-5H,2H2,1H3,(H,12,13)
InChIKeyGMCXJROSFKPPCQ-UHFFFAOYSA-N
XLogP2.34
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-nitro-1H-benzimidazole-2-carboxylate
CID 141488459
ethyl 4-chloro-1H-imidazo[4,5-c]pyridine-2-carboxylate
CID 131257762
ethyl 2-methyl-1H-benzimidazole-4-carboxylate
CID 18680979
diethyl phenazine-1,6-dicarboxylate
CID 71514835
methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate
CID 130956320
ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate
CID 83422569
ethyl 7-methyl-1H-imidazo[4,5-b]pyridine-2-carboxylate
CID 63723819
ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate
CID 135765023
ethyl 2-sulfamoyl-1H-benzimidazole-4-carboxylate
CID 18354850
methyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate
CID 135165634
ethyl 4-chloro-8-iodoquinoline-3-carboxylate
CID 11792955
ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate
CID 63357941

Frequently Asked Questions

What is the IUPAC name of ethyl 4-iodo-1H-benzimidazole-2-carboxylate?
The IUPAC name of ethyl 4-iodo-1H-benzimidazole-2-carboxylate (CID 131472468) is ethyl 4-iodo-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for ethyl 4-iodo-1H-benzimidazole-2-carboxylate?
The canonical SMILES for ethyl 4-iodo-1H-benzimidazole-2-carboxylate is CCOC(=O)c1nc2c(I)cccc2[nH]1.
What is the InChIKey of ethyl 4-iodo-1H-benzimidazole-2-carboxylate?
The InChIKey is GMCXJROSFKPPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN2O2/c1-2-15-10(14)9-12-7-5-3-4-6(11)8(7)13-9/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of ethyl 4-iodo-1H-benzimidazole-2-carboxylate?
ethyl 4-iodo-1H-benzimidazole-2-carboxylate has a molecular weight of 316.10 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-iodo-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 131472468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).