5-butyl-2-chloro-1-methylimidazole

C8H13ClN2 — CID 67213494

IUPAC5-butyl-2-chloro-1-methylimidazole
SMILESCCCCc1cnc(Cl)n1C
InChIInChI=1S/C8H13ClN2/c1-3-4-5-7-6-10-8(9)11(7)2/h6H,3-5H2,1-2H3
InChIKeyJPAGTMFUGGYONM-UHFFFAOYSA-N
MW172.66 g/mol
LogP2.42
Rot. Bonds3

About 5-butyl-2-chloro-1-methylimidazole

5-butyl-2-chloro-1-methylimidazole (PubChem CID 67213494) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 5-butyl-2-chloro-1-methylimidazole.

Molecular Properties

Compound Name5-butyl-2-chloro-1-methylimidazole
PubChem CID67213494
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name5-butyl-2-chloro-1-methylimidazole
SMILESCCCCc1cnc(Cl)n1C
InChIInChI=1S/C8H13ClN2/c1-3-4-5-7-6-10-8(9)11(7)2/h6H,3-5H2,1-2H3
InChIKeyJPAGTMFUGGYONM-UHFFFAOYSA-N
XLogP2.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-chloro-1-methylimidazole?
The IUPAC name of 5-butyl-2-chloro-1-methylimidazole (CID 67213494) is 5-butyl-2-chloro-1-methylimidazole.
What is the SMILES notation for 5-butyl-2-chloro-1-methylimidazole?
The canonical SMILES for 5-butyl-2-chloro-1-methylimidazole is CCCCc1cnc(Cl)n1C.
What is the InChIKey of 5-butyl-2-chloro-1-methylimidazole?
The InChIKey is JPAGTMFUGGYONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-3-4-5-7-6-10-8(9)11(7)2/h6H,3-5H2,1-2H3.
What are the key properties of 5-butyl-2-chloro-1-methylimidazole?
5-butyl-2-chloro-1-methylimidazole has a molecular weight of 172.66 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-chloro-1-methylimidazole is sourced from PubChem (CID 67213494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).