1-[2-(4-bromophenyl)heptyl]imidazole

C16H21BrN2 — CID 3006846

IUPAC1-[2-(4-bromophenyl)heptyl]imidazole
SMILESCCCCCC(Cn1ccnc1)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2/c1-2-3-4-5-15(12-19-11-10-18-13-19)14-6-8-16(17)9-7-14/h6-11,13,15H,2-5,12H2,1H3
InChIKeyBFYMZWPMEZRXPQ-UHFFFAOYSA-N
MW321.26 g/mol
LogP5.01
Rot. Bonds7

About 1-[2-(4-bromophenyl)heptyl]imidazole

1-[2-(4-bromophenyl)heptyl]imidazole (PubChem CID 3006846) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)heptyl]imidazole.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)heptyl]imidazole
PubChem CID3006846
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name1-[2-(4-bromophenyl)heptyl]imidazole
SMILESCCCCCC(Cn1ccnc1)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2/c1-2-3-4-5-15(12-19-11-10-18-13-19)14-6-8-16(17)9-7-14/h6-11,13,15H,2-5,12H2,1H3
InChIKeyBFYMZWPMEZRXPQ-UHFFFAOYSA-N
XLogP5.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.26
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)heptyl]imidazole?
The IUPAC name of 1-[2-(4-bromophenyl)heptyl]imidazole (CID 3006846) is 1-[2-(4-bromophenyl)heptyl]imidazole.
What is the SMILES notation for 1-[2-(4-bromophenyl)heptyl]imidazole?
The canonical SMILES for 1-[2-(4-bromophenyl)heptyl]imidazole is CCCCCC(Cn1ccnc1)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)heptyl]imidazole?
The InChIKey is BFYMZWPMEZRXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-2-3-4-5-15(12-19-11-10-18-13-19)14-6-8-16(17)9-7-14/h6-11,13,15H,2-5,12H2,1H3.
What are the key properties of 1-[2-(4-bromophenyl)heptyl]imidazole?
1-[2-(4-bromophenyl)heptyl]imidazole has a molecular weight of 321.26 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)heptyl]imidazole is sourced from PubChem (CID 3006846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).