butyl 2-(1H-imidazol-5-yl)acetate

C9H14N2O2 — CID 557123

IUPACbutyl 2-(1H-imidazol-5-yl)acetate
SMILESCCCCOC(=O)Cc1cnc[nH]1
InChIInChI=1S/C9H14N2O2/c1-2-3-4-13-9(12)5-8-6-10-7-11-8/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyJBJFNLVUMVMXPZ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.30
Rot. Bonds5

About butyl 2-(1H-imidazol-5-yl)acetate

butyl 2-(1H-imidazol-5-yl)acetate (PubChem CID 557123) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is butyl 2-(1H-imidazol-5-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(1H-imidazol-5-yl)acetate
PubChem CID557123
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namebutyl 2-(1H-imidazol-5-yl)acetate
SMILESCCCCOC(=O)Cc1cnc[nH]1
InChIInChI=1S/C9H14N2O2/c1-2-3-4-13-9(12)5-8-6-10-7-11-8/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyJBJFNLVUMVMXPZ-UHFFFAOYSA-N
XLogP1.30
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(1H-imidazol-5-yl)acetate?
The IUPAC name of butyl 2-(1H-imidazol-5-yl)acetate (CID 557123) is butyl 2-(1H-imidazol-5-yl)acetate.
What is the SMILES notation for butyl 2-(1H-imidazol-5-yl)acetate?
The canonical SMILES for butyl 2-(1H-imidazol-5-yl)acetate is CCCCOC(=O)Cc1cnc[nH]1.
What is the InChIKey of butyl 2-(1H-imidazol-5-yl)acetate?
The InChIKey is JBJFNLVUMVMXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-3-4-13-9(12)5-8-6-10-7-11-8/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of butyl 2-(1H-imidazol-5-yl)acetate?
butyl 2-(1H-imidazol-5-yl)acetate has a molecular weight of 182.22 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1H-imidazol-5-yl)acetate is sourced from PubChem (CID 557123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).