ethyl 2-propan-2-yl-1H-imidazole-5-carboxylate

C9H14N2O2 — CID 3006270

IUPACethyl 2-propan-2-yl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)C)[nH]1
InChIInChI=1S/C9H14N2O2/c1-4-13-9(12)7-5-10-8(11-7)6(2)3/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyFWKKRJCMSCZXLJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.71
Rot. Bonds3

About ethyl 2-propan-2-yl-1H-imidazole-5-carboxylate

ethyl 2-propan-2-yl-1H-imidazole-5-carboxylate (PubChem CID 3006270) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 2-propan-2-yl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-propan-2-yl-1H-imidazole-5-carboxylate
PubChem CID3006270
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameethyl 2-propan-2-yl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)C)[nH]1
InChIInChI=1S/C9H14N2O2/c1-4-13-9(12)7-5-10-8(11-7)6(2)3/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyFWKKRJCMSCZXLJ-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-propan-2-yl-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-propan-2-yl-1H-imidazole-5-carboxylate (CID 3006270) is ethyl 2-propan-2-yl-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-propan-2-yl-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-propan-2-yl-1H-imidazole-5-carboxylate is CCOC(=O)c1cnc(C(C)C)[nH]1.
What is the InChIKey of ethyl 2-propan-2-yl-1H-imidazole-5-carboxylate?
The InChIKey is FWKKRJCMSCZXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-13-9(12)7-5-10-8(11-7)6(2)3/h5-6H,4H2,1-3H3,(H,10,11).
What are the key properties of ethyl 2-propan-2-yl-1H-imidazole-5-carboxylate?
ethyl 2-propan-2-yl-1H-imidazole-5-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propan-2-yl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 3006270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).