ethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate

C11H16N2O3 — CID 10513320

IUPACethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate
SMILESCCCc1nc(C(C)=O)c(C(=O)OCC)[nH]1
InChIInChI=1S/C11H16N2O3/c1-4-6-8-12-9(7(3)14)10(13-8)11(15)16-5-2/h4-6H2,1-3H3,(H,12,13)
InChIKeyVZPSJLSTXDBKLC-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.74
Rot. Bonds5

About ethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate

ethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate (PubChem CID 10513320) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate
PubChem CID10513320
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate
SMILESCCCc1nc(C(C)=O)c(C(=O)OCC)[nH]1
InChIInChI=1S/C11H16N2O3/c1-4-6-8-12-9(7(3)14)10(13-8)11(15)16-5-2/h4-6H2,1-3H3,(H,12,13)
InChIKeyVZPSJLSTXDBKLC-UHFFFAOYSA-N
XLogP1.74
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
CID 10562026
ethyl 5-tert-butyl-1H-imidazole-4-carboxylate
CID 21031490
ethyl 2,4-dimethyl-1H-imidazole-5-carboxylate
CID 318417
diethyl 2-methyl-1H-imidazole-4,5-dicarboxylate;hydrochloride
CID 2828838
ST4058398
CID 653376
2,5-diisopropyl-1H-imidazole-4-carboxylic acid
CID 3011558
ethyl 2-amino-4-ethyl-1H-imidazole-5-carboxylate
CID 137963877
ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate
CID 3006267
ethyl 2,5-diisopropyl-1H-imidazole-4-carboxylate
CID 3006269
ethyl 5-propyl-1H-imidazole-4-carboxylate
CID 13548611
1H-Imidazole-4,5-dicarboxylic acid, 2-propyl-, 4,5-diethyl ester
CID 10286015
ethyl 2-butyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 85652229

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate (CID 10513320) is ethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate is CCCc1nc(C(C)=O)c(C(=O)OCC)[nH]1.
What is the InChIKey of ethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate?
The InChIKey is VZPSJLSTXDBKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-6-8-12-9(7(3)14)10(13-8)11(15)16-5-2/h4-6H2,1-3H3,(H,12,13).
What are the key properties of ethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate?
ethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 10513320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).