2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate

C10H14N2O4 — CID 140986326

IUPAC2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)c1cnc[nH]1
InChIInChI=1S/C10H14N2O4/c1-10(2,3)9(14)16-6-15-8(13)7-4-11-5-12-7/h4-5H,6H2,1-3H3,(H,11,12)
InChIKeyJQPRRAWWXZXXKY-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.11
Rot. Bonds3

About 2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate

2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate (PubChem CID 140986326) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate
PubChem CID140986326
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)c1cnc[nH]1
InChIInChI=1S/C10H14N2O4/c1-10(2,3)9(14)16-6-15-8(13)7-4-11-5-12-7/h4-5H,6H2,1-3H3,(H,11,12)
InChIKeyJQPRRAWWXZXXKY-UHFFFAOYSA-N
XLogP1.11
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate (CID 140986326) is 2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate is CC(C)(C)C(=O)OCOC(=O)c1cnc[nH]1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate?
The InChIKey is JQPRRAWWXZXXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-10(2,3)9(14)16-6-15-8(13)7-4-11-5-12-7/h4-5H,6H2,1-3H3,(H,11,12).
What are the key properties of 2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate?
2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate is sourced from PubChem (CID 140986326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).