butyl 5-methyl-1H-imidazole-4-carboxylate

C9H14N2O2 — CID 21401480

IUPACbutyl 5-methyl-1H-imidazole-4-carboxylate
SMILESCCCCOC(=O)c1nc[nH]c1C
InChIInChI=1S/C9H14N2O2/c1-3-4-5-13-9(12)8-7(2)10-6-11-8/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyFLZLBOUDUFIUIY-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.68
Rot. Bonds4

About butyl 5-methyl-1H-imidazole-4-carboxylate

butyl 5-methyl-1H-imidazole-4-carboxylate (PubChem CID 21401480) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is butyl 5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namebutyl 5-methyl-1H-imidazole-4-carboxylate
PubChem CID21401480
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namebutyl 5-methyl-1H-imidazole-4-carboxylate
SMILESCCCCOC(=O)c1nc[nH]c1C
InChIInChI=1S/C9H14N2O2/c1-3-4-5-13-9(12)8-7(2)10-6-11-8/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyFLZLBOUDUFIUIY-UHFFFAOYSA-N
XLogP1.68
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.68
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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Related Compounds

ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid
CID 157269829
octyl 5-nitro-1H-imidazole-4-carboxylate
CID 135436097
methyl 5-methyl-1H-imidazole-4-carboxylate
CID 587740
butyl 1H-imidazole-5-carboxylate
CID 22988126
ethyl 5-fluoro-1H-imidazole-4-carboxylate
CID 158522577
butyl 1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 177060791
butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 112724737
butyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate
CID 91884494
butyl 3-amino-6-chloropyrazine-2-carboxylate
CID 91884483
butyl 3-bromopyridine-2-carboxylate
CID 107519649
butyl 2,6-dimethylpyridine-4-carboxylate
CID 66665942
butyl 2-methyl-1,3-oxazole-5-carboxylate
CID 135122446

Frequently Asked Questions

What is the IUPAC name of butyl 5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of butyl 5-methyl-1H-imidazole-4-carboxylate (CID 21401480) is butyl 5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for butyl 5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for butyl 5-methyl-1H-imidazole-4-carboxylate is CCCCOC(=O)c1nc[nH]c1C.
What is the InChIKey of butyl 5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is FLZLBOUDUFIUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-5-13-9(12)8-7(2)10-6-11-8/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of butyl 5-methyl-1H-imidazole-4-carboxylate?
butyl 5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 21401480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).