ethyl 5-propan-2-yl-1H-imidazole-4-carboxylate

C9H14N2O2 — CID 12615461

IUPACethyl 5-propan-2-yl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc[nH]c1C(C)C
InChIInChI=1S/C9H14N2O2/c1-4-13-9(12)8-7(6(2)3)10-5-11-8/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyDDTZMTIDAGDXRZ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.71
Rot. Bonds3

About ethyl 5-propan-2-yl-1H-imidazole-4-carboxylate

ethyl 5-propan-2-yl-1H-imidazole-4-carboxylate (PubChem CID 12615461) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 5-propan-2-yl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-propan-2-yl-1H-imidazole-4-carboxylate
PubChem CID12615461
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameethyl 5-propan-2-yl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc[nH]c1C(C)C
InChIInChI=1S/C9H14N2O2/c1-4-13-9(12)8-7(6(2)3)10-5-11-8/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyDDTZMTIDAGDXRZ-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 5-propan-2-yl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-propan-2-yl-1H-imidazole-4-carboxylate (CID 12615461) is ethyl 5-propan-2-yl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-propan-2-yl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-propan-2-yl-1H-imidazole-4-carboxylate is CCOC(=O)c1nc[nH]c1C(C)C.
What is the InChIKey of ethyl 5-propan-2-yl-1H-imidazole-4-carboxylate?
The InChIKey is DDTZMTIDAGDXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-13-9(12)8-7(6(2)3)10-5-11-8/h5-6H,4H2,1-3H3,(H,10,11).
What are the key properties of ethyl 5-propan-2-yl-1H-imidazole-4-carboxylate?
ethyl 5-propan-2-yl-1H-imidazole-4-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 5-propan-2-yl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 12615461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).