tert-butyl 2-methyl-4,5-dihydroimidazole-1-carboxylate

C9H16N2O2 — CID 11735561

IUPACtert-butyl 2-methyl-4,5-dihydroimidazole-1-carboxylate
SMILESCC1=NCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C9H16N2O2/c1-7-10-5-6-11(7)8(12)13-9(2,3)4/h5-6H2,1-4H3
InChIKeyLHBIJMRVOQQYIK-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.66
Rot. Bonds

About tert-butyl 2-methyl-4,5-dihydroimidazole-1-carboxylate

tert-butyl 2-methyl-4,5-dihydroimidazole-1-carboxylate (PubChem CID 11735561) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is tert-butyl 2-methyl-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4,5-dihydroimidazole-1-carboxylate
PubChem CID11735561
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nametert-butyl 2-methyl-4,5-dihydroimidazole-1-carboxylate
SMILESCC1=NCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C9H16N2O2/c1-7-10-5-6-11(7)8(12)13-9(2,3)4/h5-6H2,1-4H3
InChIKeyLHBIJMRVOQQYIK-UHFFFAOYSA-N
XLogP1.66
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4,5-dihydroimidazole-1-carboxylate (CID 11735561) is tert-butyl 2-methyl-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4,5-dihydroimidazole-1-carboxylate is CC1=NCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is LHBIJMRVOQQYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-7-10-5-6-11(7)8(12)13-9(2,3)4/h5-6H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-4,5-dihydroimidazole-1-carboxylate?
tert-butyl 2-methyl-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 184.24 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 11735561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).