2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate

C12H13ClIN3O2 — CID 83204067

IUPAC2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate
SMILESNC(=O)OCCn1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C12H13ClIN3O2/c13-4-3-11-16-9-7-8(14)1-2-10(9)17(11)5-6-19-12(15)18/h1-2,7H,3-6H2,(H2,15,18)
InChIKeyNURYCTVKXLQPCI-UHFFFAOYSA-N
MW393.61 g/mol
LogP2.52
Rot. Bonds5

About 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate

2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate (PubChem CID 83204067) has the molecular formula C12H13ClIN3O2 and a molecular weight of 393.61 g/mol. Its IUPAC name is 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate
PubChem CID83204067
Molecular FormulaC12H13ClIN3O2
Molecular Weight393.61 g/mol
Exact Mass392.97
IUPAC Name2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate
SMILESNC(=O)OCCn1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C12H13ClIN3O2/c13-4-3-11-16-9-7-8(14)1-2-10(9)17(11)5-6-19-12(15)18/h1-2,7H,3-6H2,(H2,15,18)
InChIKeyNURYCTVKXLQPCI-UHFFFAOYSA-N
XLogP2.52
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.61
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
CID 106240650
2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
CID 66081859
ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate
CID 66082455
1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole
CID 66082050
2-(2-chloroethyl)-5-iodo-1-(2-methylsulfanylethyl)benzimidazole
CID 66081873
4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66080468
2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 66080868
2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate
CID 83203162
2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole
CID 66080253
2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
CID 106240496
2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole
CID 114101205
2-[2-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]ethoxy]acetamide
CID 106240518

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate?
The IUPAC name of 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate (CID 83204067) is 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate.
What is the SMILES notation for 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate?
The canonical SMILES for 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate is NC(=O)OCCn1c(CCCl)nc2cc(I)ccc21.
What is the InChIKey of 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate?
The InChIKey is NURYCTVKXLQPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClIN3O2/c13-4-3-11-16-9-7-8(14)1-2-10(9)17(11)5-6-19-12(15)18/h1-2,7H,3-6H2,(H2,15,18).
What are the key properties of 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate?
2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate has a molecular weight of 393.61 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate is sourced from PubChem (CID 83204067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).