ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate

C9H14N2O2 — CID 66889181

IUPACethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cnc[nH]1
InChIInChI=1S/C9H14N2O2/c1-4-13-8(12)9(2,3)7-5-10-6-11-7/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyHVFILKSYPCMSEL-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.25
Rot. Bonds3

About ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate

ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate (PubChem CID 66889181) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate
PubChem CID66889181
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cnc[nH]1
InChIInChI=1S/C9H14N2O2/c1-4-13-8(12)9(2,3)7-5-10-6-11-7/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyHVFILKSYPCMSEL-UHFFFAOYSA-N
XLogP1.25
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate (CID 66889181) is ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate is CCOC(=O)C(C)(C)c1cnc[nH]1.
What is the InChIKey of ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate?
The InChIKey is HVFILKSYPCMSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-13-8(12)9(2,3)7-5-10-6-11-7/h5-6H,4H2,1-3H3,(H,10,11).
What are the key properties of ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate?
ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate has a molecular weight of 182.22 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate is sourced from PubChem (CID 66889181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).