(4-methylimidazol-1-yl) 2,2-dimethylpropanoate

C9H14N2O2 — CID 174356329

IUPAC(4-methylimidazol-1-yl) 2,2-dimethylpropanoate
SMILESCc1cn(OC(=O)C(C)(C)C)cn1
InChIInChI=1S/C9H14N2O2/c1-7-5-11(6-10-7)13-8(12)9(2,3)4/h5-6H,1-4H3
InChIKeyVLVJINJGTRNROQ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.19
Rot. Bonds1

About (4-methylimidazol-1-yl) 2,2-dimethylpropanoate

(4-methylimidazol-1-yl) 2,2-dimethylpropanoate (PubChem CID 174356329) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (4-methylimidazol-1-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-methylimidazol-1-yl) 2,2-dimethylpropanoate
PubChem CID174356329
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(4-methylimidazol-1-yl) 2,2-dimethylpropanoate
SMILESCc1cn(OC(=O)C(C)(C)C)cn1
InChIInChI=1S/C9H14N2O2/c1-7-5-11(6-10-7)13-8(12)9(2,3)4/h5-6H,1-4H3
InChIKeyVLVJINJGTRNROQ-UHFFFAOYSA-N
XLogP1.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylimidazol-1-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-methylimidazol-1-yl) 2,2-dimethylpropanoate (CID 174356329) is (4-methylimidazol-1-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-methylimidazol-1-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-methylimidazol-1-yl) 2,2-dimethylpropanoate is Cc1cn(OC(=O)C(C)(C)C)cn1.
What is the InChIKey of (4-methylimidazol-1-yl) 2,2-dimethylpropanoate?
The InChIKey is VLVJINJGTRNROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7-5-11(6-10-7)13-8(12)9(2,3)4/h5-6H,1-4H3.
What are the key properties of (4-methylimidazol-1-yl) 2,2-dimethylpropanoate?
(4-methylimidazol-1-yl) 2,2-dimethylpropanoate has a molecular weight of 182.22 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylimidazol-1-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 174356329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).