(1-methylbenzimidazol-5-yl) 2-chloroacetate

C10H9ClN2O2 — CID 90538090

IUPAC(1-methylbenzimidazol-5-yl) 2-chloroacetate
SMILESCn1cnc2cc(OC(=O)CCl)ccc21
InChIInChI=1S/C10H9ClN2O2/c1-13-6-12-8-4-7(2-3-9(8)13)15-10(14)5-11/h2-4,6H,5H2,1H3
InChIKeyAVOYKPKKFIYEDJ-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.72
Rot. Bonds2

About (1-methylbenzimidazol-5-yl) 2-chloroacetate

(1-methylbenzimidazol-5-yl) 2-chloroacetate (PubChem CID 90538090) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl) 2-chloroacetate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl) 2-chloroacetate
PubChem CID90538090
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name(1-methylbenzimidazol-5-yl) 2-chloroacetate
SMILESCn1cnc2cc(OC(=O)CCl)ccc21
InChIInChI=1S/C10H9ClN2O2/c1-13-6-12-8-4-7(2-3-9(8)13)15-10(14)5-11/h2-4,6H,5H2,1H3
InChIKeyAVOYKPKKFIYEDJ-UHFFFAOYSA-N
XLogP1.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-5-yl) 2-chloroacetate?
The IUPAC name of (1-methylbenzimidazol-5-yl) 2-chloroacetate (CID 90538090) is (1-methylbenzimidazol-5-yl) 2-chloroacetate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl) 2-chloroacetate?
The canonical SMILES for (1-methylbenzimidazol-5-yl) 2-chloroacetate is Cn1cnc2cc(OC(=O)CCl)ccc21.
What is the InChIKey of (1-methylbenzimidazol-5-yl) 2-chloroacetate?
The InChIKey is AVOYKPKKFIYEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-13-6-12-8-4-7(2-3-9(8)13)15-10(14)5-11/h2-4,6H,5H2,1H3.
What are the key properties of (1-methylbenzimidazol-5-yl) 2-chloroacetate?
(1-methylbenzimidazol-5-yl) 2-chloroacetate has a molecular weight of 224.65 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl) 2-chloroacetate is sourced from PubChem (CID 90538090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).