1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene

C14H17Br3 — CID 101459435

IUPAC1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene
SMILESCCCCCCC(=C(Br)Br)c1ccccc1Br
InChIInChI=1S/C14H17Br3/c1-2-3-4-5-9-12(14(16)17)11-8-6-7-10-13(11)15/h6-8,10H,2-5,9H2,1H3
InChIKeyZXWBRVWTMHIDKX-UHFFFAOYSA-N
MW425.00 g/mol
LogP6.88
Rot. Bonds6

About 1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene

1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene (PubChem CID 101459435) has the molecular formula C14H17Br3 and a molecular weight of 425.00 g/mol. Its IUPAC name is 1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene
PubChem CID101459435
Molecular FormulaC14H17Br3
Molecular Weight425.00 g/mol
Exact Mass421.89
IUPAC Name1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene
SMILESCCCCCCC(=C(Br)Br)c1ccccc1Br
InChIInChI=1S/C14H17Br3/c1-2-3-4-5-9-12(14(16)17)11-8-6-7-10-13(11)15/h6-8,10H,2-5,9H2,1H3
InChIKeyZXWBRVWTMHIDKX-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.00
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene?
The IUPAC name of 1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene (CID 101459435) is 1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene.
What is the SMILES notation for 1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene?
The canonical SMILES for 1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene is CCCCCCC(=C(Br)Br)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene?
The InChIKey is ZXWBRVWTMHIDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br3/c1-2-3-4-5-9-12(14(16)17)11-8-6-7-10-13(11)15/h6-8,10H,2-5,9H2,1H3.
What are the key properties of 1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene?
1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene has a molecular weight of 425.00 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1,1-dibromooct-1-en-2-yl)benzene is sourced from PubChem (CID 101459435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).