2-octyl-1H-imidazole

C11H20N2 — CID 18347297

IUPAC2-octyl-1H-imidazole
SMILESCCCCCCCCc1ncc[nH]1
InChIInChI=1S/C11H20N2/c1-2-3-4-5-6-7-8-11-12-9-10-13-11/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyMMDFSEGJGPURPF-UHFFFAOYSA-N
MW180.30 g/mol
LogP3.31
Rot. Bonds7

About 2-octyl-1H-imidazole

2-octyl-1H-imidazole (PubChem CID 18347297) has the molecular formula C11H20N2 and a molecular weight of 180.30 g/mol. Its IUPAC name is 2-octyl-1H-imidazole.

Molecular Properties

Compound Name2-octyl-1H-imidazole
PubChem CID18347297
Molecular FormulaC11H20N2
Molecular Weight180.30 g/mol
Exact Mass180.16
IUPAC Name2-octyl-1H-imidazole
SMILESCCCCCCCCc1ncc[nH]1
InChIInChI=1S/C11H20N2/c1-2-3-4-5-6-7-8-11-12-9-10-13-11/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyMMDFSEGJGPURPF-UHFFFAOYSA-N
XLogP3.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-dodecyl-1H-imidazole
CID 22019838
2-octadecyl-1H-imidazole
CID 54221067
2-decyl-1H-imidazole
CID 3089145
2-hexadecyl-1H-imidazole;hydrobromide
CID 175342933
2-butyl-1H-imidazole;hydrochloride
CID 141134528
2-hexadecyl-1H-imidazole;urea
CID 174763574
N,N-bis[3-(1H-imidazol-2-yl)propyl]heptan-1-amine
CID 140833493
2-butyl-1H-imidazole;cyclohexane
CID 173413359
2-hexyl-1H-imidazole;trifluoromethanesulfonic acid
CID 171931075
N,N-bis[3-(1H-imidazol-2-yl)propyl]butan-1-amine
CID 140833512
2-(3-pentylnonyl)-1H-imidazole
CID 130279651
2-(12-icosoxyoctadecyl)-1H-imidazole
CID 141072232

Frequently Asked Questions

What is the IUPAC name of 2-octyl-1H-imidazole?
The IUPAC name of 2-octyl-1H-imidazole (CID 18347297) is 2-octyl-1H-imidazole.
What is the SMILES notation for 2-octyl-1H-imidazole?
The canonical SMILES for 2-octyl-1H-imidazole is CCCCCCCCc1ncc[nH]1.
What is the InChIKey of 2-octyl-1H-imidazole?
The InChIKey is MMDFSEGJGPURPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-2-3-4-5-6-7-8-11-12-9-10-13-11/h9-10H,2-8H2,1H3,(H,12,13).
What are the key properties of 2-octyl-1H-imidazole?
2-octyl-1H-imidazole has a molecular weight of 180.30 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-1H-imidazole is sourced from PubChem (CID 18347297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).