butyl 1H-imidazole-5-carboxylate

C8H12N2O2 — CID 22988126

IUPACbutyl 1H-imidazole-5-carboxylate
SMILESCCCCOC(=O)c1cnc[nH]1
InChIInChI=1S/C8H12N2O2/c1-2-3-4-12-8(11)7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)
InChIKeyYNXZERGXXDRDHK-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.37
Rot. Bonds4

About butyl 1H-imidazole-5-carboxylate

butyl 1H-imidazole-5-carboxylate (PubChem CID 22988126) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is butyl 1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namebutyl 1H-imidazole-5-carboxylate
PubChem CID22988126
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namebutyl 1H-imidazole-5-carboxylate
SMILESCCCCOC(=O)c1cnc[nH]1
InChIInChI=1S/C8H12N2O2/c1-2-3-4-12-8(11)7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)
InChIKeyYNXZERGXXDRDHK-UHFFFAOYSA-N
XLogP1.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 1H-imidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-imidazole-5-carboxylic acid;pentan-1-amine
CID 174820099
2,2-dimethylpropanoyloxymethyl 1H-imidazole-5-carboxylate
CID 140986326
methyl 1H-imidazole-5-carboxylate;hydrochloride
CID 45116490
butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride
CID 90675049
propyl 4-(1H-imidazole-5-carbonylamino)benzoate
CID 63929483
butyl 5-methyl-1H-imidazole-4-carboxylate
CID 21401480
butyl 4-oxo-1H-pyridine-2-carboxylate
CID 90255267
octyl 2-(1H-imidazol-5-yl)acetate
CID 25133039
2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl 1H-imidazole-5-carboxylate
CID 175016924
ethane;1-(1H-imidazol-5-yl)propan-1-one
CID 145105684
butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68602935
pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61302323

Frequently Asked Questions

What is the IUPAC name of butyl 1H-imidazole-5-carboxylate?
The IUPAC name of butyl 1H-imidazole-5-carboxylate (CID 22988126) is butyl 1H-imidazole-5-carboxylate.
What is the SMILES notation for butyl 1H-imidazole-5-carboxylate?
The canonical SMILES for butyl 1H-imidazole-5-carboxylate is CCCCOC(=O)c1cnc[nH]1.
What is the InChIKey of butyl 1H-imidazole-5-carboxylate?
The InChIKey is YNXZERGXXDRDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-3-4-12-8(11)7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10).
What are the key properties of butyl 1H-imidazole-5-carboxylate?
butyl 1H-imidazole-5-carboxylate has a molecular weight of 168.20 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1H-imidazole-5-carboxylate is sourced from PubChem (CID 22988126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).