methyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate

C12H13ClN2O2 — CID 122513917

IUPACmethyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate
SMILESCOC(=O)CCc1ccc2nc(CCl)[nH]c2c1
InChIInChI=1S/C12H13ClN2O2/c1-17-12(16)5-3-8-2-4-9-10(6-8)15-11(7-13)14-9/h2,4,6H,3,5,7H2,1H3,(H,14,15)
InChIKeyUSFVWVAIXGZZBY-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.41
Rot. Bonds4

About methyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate

methyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate (PubChem CID 122513917) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is methyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate
PubChem CID122513917
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Namemethyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate
SMILESCOC(=O)CCc1ccc2nc(CCl)[nH]c2c1
InChIInChI=1S/C12H13ClN2O2/c1-17-12(16)5-3-8-2-4-9-10(6-8)15-11(7-13)14-9/h2,4,6H,3,5,7H2,1H3,(H,14,15)
InChIKeyUSFVWVAIXGZZBY-UHFFFAOYSA-N
XLogP2.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate
CID 99991101
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
CID 18740804
2-(chloromethyl)-6-ethyl-1H-benzimidazole
CID 14096341
2-(chloromethyl)-6-(4-methylpentyl)-1H-benzimidazole
CID 91291350
methyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoate
CID 22745227
N-(3,4-dimethoxyphenyl)-3-(2-propyl-3H-benzimidazol-5-yl)propanamide
CID 53131237
methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate
CID 116996350
2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol
CID 161003256
3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
CID 79017254
ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
CID 166000746
methyl 6-(1H-benzimidazol-2-yl)hexanoate
CID 11265100
methyl 2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]acetate
CID 115233172

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate (CID 122513917) is methyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate is COC(=O)CCc1ccc2nc(CCl)[nH]c2c1.
What is the InChIKey of methyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate?
The InChIKey is USFVWVAIXGZZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-17-12(16)5-3-8-2-4-9-10(6-8)15-11(7-13)14-9/h2,4,6H,3,5,7H2,1H3,(H,14,15).
What are the key properties of methyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate?
methyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate has a molecular weight of 252.70 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate is sourced from PubChem (CID 122513917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).