methyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate

C9H14N2O3 — CID 117225155

IUPACmethyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
SMILESCOC(=O)c1[nH]c(=O)[nH]c1CC(C)C
InChIInChI=1S/C9H14N2O3/c1-5(2)4-6-7(8(12)14-3)11-9(13)10-6/h5H,4H2,1-3H3,(H2,10,11,13)
InChIKeyDROORVHZDICFPL-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.69
Rot. Bonds3

About methyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate

methyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate (PubChem CID 117225155) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
PubChem CID117225155
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Namemethyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
SMILESCOC(=O)c1[nH]c(=O)[nH]c1CC(C)C
InChIInChI=1S/C9H14N2O3/c1-5(2)4-6-7(8(12)14-3)11-9(13)10-6/h5H,4H2,1-3H3,(H2,10,11,13)
InChIKeyDROORVHZDICFPL-UHFFFAOYSA-N
XLogP0.69
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate?
The IUPAC name of methyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate (CID 117225155) is methyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate is COC(=O)c1[nH]c(=O)[nH]c1CC(C)C.
What is the InChIKey of methyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate?
The InChIKey is DROORVHZDICFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-5(2)4-6-7(8(12)14-3)11-9(13)10-6/h5H,4H2,1-3H3,(H2,10,11,13).
What are the key properties of methyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate?
methyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 117225155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).