2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate

C11H10Cl3N3O2 — CID 83203162

IUPAC2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate
SMILESNC(=O)OCCn1c(CCl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C11H10Cl3N3O2/c12-5-10-16-8-3-6(13)7(14)4-9(8)17(10)1-2-19-11(15)18/h3-4H,1-2,5H2,(H2,15,18)
InChIKeyDGNPMSUIHPPNNO-UHFFFAOYSA-N
MW322.58 g/mol
LogP3.18
Rot. Bonds4

About 2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate

2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate (PubChem CID 83203162) has the molecular formula C11H10Cl3N3O2 and a molecular weight of 322.58 g/mol. Its IUPAC name is 2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate
PubChem CID83203162
Molecular FormulaC11H10Cl3N3O2
Molecular Weight322.58 g/mol
Exact Mass320.98
IUPAC Name2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate
SMILESNC(=O)OCCn1c(CCl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C11H10Cl3N3O2/c12-5-10-16-8-3-6(13)7(14)4-9(8)17(10)1-2-19-11(15)18/h3-4H,1-2,5H2,(H2,15,18)
InChIKeyDGNPMSUIHPPNNO-UHFFFAOYSA-N
XLogP3.18
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(chloromethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl carbamate
CID 83205092
2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate
CID 83204067
5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521028
5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479149
3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037447
2-[2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]ethoxy]acetamide
CID 106240670
6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005099
4-[5,6-dichloro-2-(2-methylpropyl)benzimidazol-1-yl]butan-1-amine
CID 94749196
3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
CID 66110041
3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097692
3-[5,6-dichloro-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
CID 82003895
5-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]pentanamide
CID 106240434

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate?
The IUPAC name of 2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate (CID 83203162) is 2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate.
What is the SMILES notation for 2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate?
The canonical SMILES for 2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate is NC(=O)OCCn1c(CCl)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate?
The InChIKey is DGNPMSUIHPPNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3N3O2/c12-5-10-16-8-3-6(13)7(14)4-9(8)17(10)1-2-19-11(15)18/h3-4H,1-2,5H2,(H2,15,18).
What are the key properties of 2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate?
2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate has a molecular weight of 322.58 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl carbamate is sourced from PubChem (CID 83203162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).