methyl 5-(2-hydroxypropan-2-yl)-2-methyl-1H-imidazole-4-carboxylate

C9H14N2O3 — CID 123942633

IUPACmethyl 5-(2-hydroxypropan-2-yl)-2-methyl-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc(C)[nH]c1C(C)(C)O
InChIInChI=1S/C9H14N2O3/c1-5-10-6(8(12)14-4)7(11-5)9(2,3)13/h13H,1-4H3,(H,10,11)
InChIKeyNJVYDNSRBVNTFT-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.73
Rot. Bonds2

About methyl 5-(2-hydroxypropan-2-yl)-2-methyl-1H-imidazole-4-carboxylate

methyl 5-(2-hydroxypropan-2-yl)-2-methyl-1H-imidazole-4-carboxylate (PubChem CID 123942633) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 5-(2-hydroxypropan-2-yl)-2-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-hydroxypropan-2-yl)-2-methyl-1H-imidazole-4-carboxylate
PubChem CID123942633
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Namemethyl 5-(2-hydroxypropan-2-yl)-2-methyl-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc(C)[nH]c1C(C)(C)O
InChIInChI=1S/C9H14N2O3/c1-5-10-6(8(12)14-4)7(11-5)9(2,3)13/h13H,1-4H3,(H,10,11)
InChIKeyNJVYDNSRBVNTFT-UHFFFAOYSA-N
XLogP0.73
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-hydroxypropan-2-yl)-2-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of methyl 5-(2-hydroxypropan-2-yl)-2-methyl-1H-imidazole-4-carboxylate (CID 123942633) is methyl 5-(2-hydroxypropan-2-yl)-2-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-hydroxypropan-2-yl)-2-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-hydroxypropan-2-yl)-2-methyl-1H-imidazole-4-carboxylate is COC(=O)c1nc(C)[nH]c1C(C)(C)O.
What is the InChIKey of methyl 5-(2-hydroxypropan-2-yl)-2-methyl-1H-imidazole-4-carboxylate?
The InChIKey is NJVYDNSRBVNTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-5-10-6(8(12)14-4)7(11-5)9(2,3)13/h13H,1-4H3,(H,10,11).
What are the key properties of methyl 5-(2-hydroxypropan-2-yl)-2-methyl-1H-imidazole-4-carboxylate?
methyl 5-(2-hydroxypropan-2-yl)-2-methyl-1H-imidazole-4-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-hydroxypropan-2-yl)-2-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 123942633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).