1-bromo-3-ethenylbenzene;1-bromo-3-propan-2-ylbenzene;1,4-dibromobenzene

C23H22Br4 — CID 161168860

IUPAC1-bromo-3-ethenylbenzene;1-bromo-3-propan-2-ylbenzene;1,4-dibromobenzene
SMILESBrc1ccc(Br)cc1.C=Cc1cccc(Br)c1.CC(C)c1cccc(Br)c1
InChIInChI=1S/C9H11Br.C8H7Br.C6H4Br2/c1-7(2)8-4-3-5-9(10)6-8;1-2-7-4-3-5-8(9)6-7;7-5-1-2-6(8)4-3-5/h3-7H,1-2H3;2-6H,1H2;1-4H
InChIKeyUQXKPBXHUXNLSQ-UHFFFAOYSA-N
MW618.05 g/mol
LogP9.88
Rot. Bonds2

About 1-bromo-3-ethenylbenzene;1-bromo-3-propan-2-ylbenzene;1,4-dibromobenzene

1-bromo-3-ethenylbenzene;1-bromo-3-propan-2-ylbenzene;1,4-dibromobenzene (PubChem CID 161168860) has the molecular formula C23H22Br4 and a molecular weight of 618.05 g/mol. Its IUPAC name is 1-bromo-3-ethenylbenzene;1-bromo-3-propan-2-ylbenzene;1,4-dibromobenzene.

Molecular Properties

Compound Name1-bromo-3-ethenylbenzene;1-bromo-3-propan-2-ylbenzene;1,4-dibromobenzene
PubChem CID161168860
Molecular FormulaC23H22Br4
Molecular Weight618.05 g/mol
Exact Mass613.85
IUPAC Name1-bromo-3-ethenylbenzene;1-bromo-3-propan-2-ylbenzene;1,4-dibromobenzene
SMILESBrc1ccc(Br)cc1.C=Cc1cccc(Br)c1.CC(C)c1cccc(Br)c1
InChIInChI=1S/C9H11Br.C8H7Br.C6H4Br2/c1-7(2)8-4-3-5-9(10)6-8;1-2-7-4-3-5-8(9)6-7;7-5-1-2-6(8)4-3-5/h3-7H,1-2H3;2-6H,1H2;1-4H
InChIKeyUQXKPBXHUXNLSQ-UHFFFAOYSA-N
XLogP9.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.05
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 142874111

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-ethenylbenzene;1-bromo-3-propan-2-ylbenzene;1,4-dibromobenzene?
The IUPAC name of 1-bromo-3-ethenylbenzene;1-bromo-3-propan-2-ylbenzene;1,4-dibromobenzene (CID 161168860) is 1-bromo-3-ethenylbenzene;1-bromo-3-propan-2-ylbenzene;1,4-dibromobenzene.
What is the SMILES notation for 1-bromo-3-ethenylbenzene;1-bromo-3-propan-2-ylbenzene;1,4-dibromobenzene?
The canonical SMILES for 1-bromo-3-ethenylbenzene;1-bromo-3-propan-2-ylbenzene;1,4-dibromobenzene is Brc1ccc(Br)cc1.C=Cc1cccc(Br)c1.CC(C)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-ethenylbenzene;1-bromo-3-propan-2-ylbenzene;1,4-dibromobenzene?
The InChIKey is UQXKPBXHUXNLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br.C8H7Br.C6H4Br2/c1-7(2)8-4-3-5-9(10)6-8;1-2-7-4-3-5-8(9)6-7;7-5-1-2-6(8)4-3-5/h3-7H,1-2H3;2-6H,1H2;1-4H.
What are the key properties of 1-bromo-3-ethenylbenzene;1-bromo-3-propan-2-ylbenzene;1,4-dibromobenzene?
1-bromo-3-ethenylbenzene;1-bromo-3-propan-2-ylbenzene;1,4-dibromobenzene has a molecular weight of 618.05 g/mol, XLogP of 9.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-ethenylbenzene;1-bromo-3-propan-2-ylbenzene;1,4-dibromobenzene is sourced from PubChem (CID 161168860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).