1-bromo-2-heptylimidazole

C10H17BrN2 — CID 141436995

IUPAC1-bromo-2-heptylimidazole
SMILESCCCCCCCc1nccn1Br
InChIInChI=1S/C10H17BrN2/c1-2-3-4-5-6-7-10-12-8-9-13(10)11/h8-9H,2-7H2,1H3
InChIKeyVGQVMJQANLZXPT-UHFFFAOYSA-N
MW245.16 g/mol
LogP3.55
Rot. Bonds6

About 1-bromo-2-heptylimidazole

1-bromo-2-heptylimidazole (PubChem CID 141436995) has the molecular formula C10H17BrN2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 1-bromo-2-heptylimidazole.

Molecular Properties

Compound Name1-bromo-2-heptylimidazole
PubChem CID141436995
Molecular FormulaC10H17BrN2
Molecular Weight245.16 g/mol
Exact Mass244.06
IUPAC Name1-bromo-2-heptylimidazole
SMILESCCCCCCCc1nccn1Br
InChIInChI=1S/C10H17BrN2/c1-2-3-4-5-6-7-10-12-8-9-13(10)11/h8-9H,2-7H2,1H3
InChIKeyVGQVMJQANLZXPT-UHFFFAOYSA-N
XLogP3.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 53.55
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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Related Compounds

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N,N-bis[3-(1-methylimidazol-2-yl)propyl]heptan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-heptylimidazole?
The IUPAC name of 1-bromo-2-heptylimidazole (CID 141436995) is 1-bromo-2-heptylimidazole.
What is the SMILES notation for 1-bromo-2-heptylimidazole?
The canonical SMILES for 1-bromo-2-heptylimidazole is CCCCCCCc1nccn1Br.
What is the InChIKey of 1-bromo-2-heptylimidazole?
The InChIKey is VGQVMJQANLZXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2/c1-2-3-4-5-6-7-10-12-8-9-13(10)11/h8-9H,2-7H2,1H3.
What are the key properties of 1-bromo-2-heptylimidazole?
1-bromo-2-heptylimidazole has a molecular weight of 245.16 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-heptylimidazole is sourced from PubChem (CID 141436995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).