methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate

C11H10Cl2N2O2 — CID 43659664

IUPACmethyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C11H10Cl2N2O2/c1-17-11(16)6-15-9-3-2-7(13)4-8(9)14-10(15)5-12/h2-4H,5-6H2,1H3
InChIKeyXRPUVBVBYHFCLN-UHFFFAOYSA-N
MW273.12 g/mol
LogP2.60
Rot. Bonds3

About methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate

methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate (PubChem CID 43659664) has the molecular formula C11H10Cl2N2O2 and a molecular weight of 273.12 g/mol. Its IUPAC name is methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate
PubChem CID43659664
Molecular FormulaC11H10Cl2N2O2
Molecular Weight273.12 g/mol
Exact Mass272.01
IUPAC Namemethyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C11H10Cl2N2O2/c1-17-11(16)6-15-9-3-2-7(13)4-8(9)14-10(15)5-12/h2-4H,5-6H2,1H3
InChIKeyXRPUVBVBYHFCLN-UHFFFAOYSA-N
XLogP2.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate
CID 61292993
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethanol
CID 28819102
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethylurea
CID 83115048
methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61295205
5-chloro-2-(chloromethyl)-1-octylbenzimidazole
CID 115569202
2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]acetamide
CID 115470747
5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole
CID 54935133
2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 115471116
methyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
CID 63597727
5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole
CID 67992653
methyl 2-[2-[2-(2,5-dichlorophenyl)sulfonylethyl]benzimidazol-1-yl]acetate
CID 3722437
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N-methylacetamide
CID 43661028

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate (CID 43659664) is methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate is COC(=O)Cn1c(CCl)nc2cc(Cl)ccc21.
What is the InChIKey of methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate?
The InChIKey is XRPUVBVBYHFCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O2/c1-17-11(16)6-15-9-3-2-7(13)4-8(9)14-10(15)5-12/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate?
methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate has a molecular weight of 273.12 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 43659664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).