methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate

C10H16N2O2 — CID 63891750

IUPACmethyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(CC(C)(C)C)[nH]1
InChIInChI=1S/C10H16N2O2/c1-10(2,3)5-8-11-6-7(12-8)9(13)14-4/h6H,5H2,1-4H3,(H,11,12)
InChIKeyBTGPBOBKFBXTAT-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.78
Rot. Bonds2

About methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate

methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate (PubChem CID 63891750) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate
PubChem CID63891750
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Namemethyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(CC(C)(C)C)[nH]1
InChIInChI=1S/C10H16N2O2/c1-10(2,3)5-8-11-6-7(12-8)9(13)14-4/h6H,5H2,1-4H3,(H,11,12)
InChIKeyBTGPBOBKFBXTAT-UHFFFAOYSA-N
XLogP1.78
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate (CID 63891750) is methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate is COC(=O)c1cnc(CC(C)(C)C)[nH]1.
What is the InChIKey of methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate?
The InChIKey is BTGPBOBKFBXTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-10(2,3)5-8-11-6-7(12-8)9(13)14-4/h6H,5H2,1-4H3,(H,11,12).
What are the key properties of methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate?
methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 63891750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).