methyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate

C14H16N2O2 — CID 20537674

IUPACmethyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)=NC1(CCCCC1)N=2
InChIInChI=1S/C14H16N2O2/c1-18-13(17)10-5-6-11-12(9-10)16-14(15-11)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyJQLUEKDJSXVHBX-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.39
Rot. Bonds1

About methyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate

methyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate (PubChem CID 20537674) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate.

Molecular Properties

Compound Namemethyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate
PubChem CID20537674
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namemethyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)=NC1(CCCCC1)N=2
InChIInChI=1S/C14H16N2O2/c1-18-13(17)10-5-6-11-12(9-10)16-14(15-11)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyJQLUEKDJSXVHBX-UHFFFAOYSA-N
XLogP1.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate?
The IUPAC name of methyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate (CID 20537674) is methyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate.
What is the SMILES notation for methyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate?
The canonical SMILES for methyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate is COC(=O)c1ccc2c(c1)=NC1(CCCCC1)N=2.
What is the InChIKey of methyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate?
The InChIKey is JQLUEKDJSXVHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-18-13(17)10-5-6-11-12(9-10)16-14(15-11)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of methyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate?
methyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl spiro[benzimidazole-2,1'-cyclohexane]-5-carboxylate is sourced from PubChem (CID 20537674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).