butyl imidazole-1-carboxylate

C8H12N2O2 — CID 12840941

IUPACbutyl imidazole-1-carboxylate
SMILESCCCCOC(=O)n1ccnc1
InChIInChI=1S/C8H12N2O2/c1-2-3-6-12-8(11)10-5-4-9-7-10/h4-5,7H,2-3,6H2,1H3
InChIKeyXOSAJQPRWISAMV-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.67
Rot. Bonds3

About butyl imidazole-1-carboxylate

butyl imidazole-1-carboxylate (PubChem CID 12840941) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is butyl imidazole-1-carboxylate.

Molecular Properties

Compound Namebutyl imidazole-1-carboxylate
PubChem CID12840941
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namebutyl imidazole-1-carboxylate
SMILESCCCCOC(=O)n1ccnc1
InChIInChI=1S/C8H12N2O2/c1-2-3-6-12-8(11)10-5-4-9-7-10/h4-5,7H,2-3,6H2,1H3
InChIKeyXOSAJQPRWISAMV-UHFFFAOYSA-N
XLogP1.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl imidazole-1-carboxylate
CID 10583275
4,4,4-trifluorobutyl imidazole-1-carboxylate
CID 71419641
2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl imidazole-1-carboxylate
CID 89467135
2-(1,2,2-trimethylcyclopropanecarbonyl)oxyethyl imidazole-1-carboxylate
CID 146209608
2-phenylethyl imidazole-1-carboxylate
CID 15371420
14-[methyl-[(Z)-2-(methylideneamino)ethenyl]carbamoyl]oxytetradecyl imidazole-1-carboxylate
CID 156560761
(4-methoxyphenyl)methyl imidazole-1-carboxylate
CID 58630007
(2-methylpyrazol-3-yl)methyl imidazole-1-carboxylate
CID 134348473
butyl aziridine-1-carboxylate
CID 12641
2-(2-chlorophenyl)ethyl imidazole-1-carboxylate
CID 143792756
dodecyl 2-imidazol-1-ylpropanoate
CID 10063901
butyl 2-ethylimidazole-1-carboxylate
CID 154015301

Frequently Asked Questions

What is the IUPAC name of butyl imidazole-1-carboxylate?
The IUPAC name of butyl imidazole-1-carboxylate (CID 12840941) is butyl imidazole-1-carboxylate.
What is the SMILES notation for butyl imidazole-1-carboxylate?
The canonical SMILES for butyl imidazole-1-carboxylate is CCCCOC(=O)n1ccnc1.
What is the InChIKey of butyl imidazole-1-carboxylate?
The InChIKey is XOSAJQPRWISAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-3-6-12-8(11)10-5-4-9-7-10/h4-5,7H,2-3,6H2,1H3.
What are the key properties of butyl imidazole-1-carboxylate?
butyl imidazole-1-carboxylate has a molecular weight of 168.20 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl imidazole-1-carboxylate is sourced from PubChem (CID 12840941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).