methyl 2-cycloheptyl-1H-imidazole-5-carboxylate

C12H18N2O2 — CID 65399999

IUPACmethyl 2-cycloheptyl-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(C2CCCCCC2)[nH]1
InChIInChI=1S/C12H18N2O2/c1-16-12(15)10-8-13-11(14-10)9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyVFPUSFOPSXXINC-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.63
Rot. Bonds2

About methyl 2-cycloheptyl-1H-imidazole-5-carboxylate

methyl 2-cycloheptyl-1H-imidazole-5-carboxylate (PubChem CID 65399999) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl 2-cycloheptyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-cycloheptyl-1H-imidazole-5-carboxylate
PubChem CID65399999
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl 2-cycloheptyl-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(C2CCCCCC2)[nH]1
InChIInChI=1S/C12H18N2O2/c1-16-12(15)10-8-13-11(14-10)9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyVFPUSFOPSXXINC-UHFFFAOYSA-N
XLogP2.63
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cycloheptyl-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-cycloheptyl-1H-imidazole-5-carboxylate (CID 65399999) is methyl 2-cycloheptyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-cycloheptyl-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-cycloheptyl-1H-imidazole-5-carboxylate is COC(=O)c1cnc(C2CCCCCC2)[nH]1.
What is the InChIKey of methyl 2-cycloheptyl-1H-imidazole-5-carboxylate?
The InChIKey is VFPUSFOPSXXINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-16-12(15)10-8-13-11(14-10)9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,13,14).
What are the key properties of methyl 2-cycloheptyl-1H-imidazole-5-carboxylate?
methyl 2-cycloheptyl-1H-imidazole-5-carboxylate has a molecular weight of 222.29 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cycloheptyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 65399999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).