(1-methylbenzimidazol-5-yl) benzoate

C15H12N2O2 — CID 2310813

IUPAC(1-methylbenzimidazol-5-yl) benzoate
SMILESCn1cnc2cc(OC(=O)c3ccccc3)ccc21
InChIInChI=1S/C15H12N2O2/c1-17-10-16-13-9-12(7-8-14(13)17)19-15(18)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyWBFBBKXEMKWUEU-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.79
Rot. Bonds2

About (1-methylbenzimidazol-5-yl) benzoate

(1-methylbenzimidazol-5-yl) benzoate (PubChem CID 2310813) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl) benzoate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl) benzoate
PubChem CID2310813
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name(1-methylbenzimidazol-5-yl) benzoate
SMILESCn1cnc2cc(OC(=O)c3ccccc3)ccc21
InChIInChI=1S/C15H12N2O2/c1-17-10-16-13-9-12(7-8-14(13)17)19-15(18)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyWBFBBKXEMKWUEU-UHFFFAOYSA-N
XLogP2.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-5-yl) benzoate?
The IUPAC name of (1-methylbenzimidazol-5-yl) benzoate (CID 2310813) is (1-methylbenzimidazol-5-yl) benzoate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl) benzoate?
The canonical SMILES for (1-methylbenzimidazol-5-yl) benzoate is Cn1cnc2cc(OC(=O)c3ccccc3)ccc21.
What is the InChIKey of (1-methylbenzimidazol-5-yl) benzoate?
The InChIKey is WBFBBKXEMKWUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-17-10-16-13-9-12(7-8-14(13)17)19-15(18)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of (1-methylbenzimidazol-5-yl) benzoate?
(1-methylbenzimidazol-5-yl) benzoate has a molecular weight of 252.27 g/mol, XLogP of 2.79, 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) benzoate is sourced from PubChem (CID 2310813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).