1-bromo-3-chloro-2-prop-2-enylbenzene

C9H8BrCl — CID 130505915

IUPAC1-bromo-3-chloro-2-prop-2-enylbenzene
SMILESC=CCc1c(Cl)cccc1Br
InChIInChI=1S/C9H8BrCl/c1-2-4-7-8(10)5-3-6-9(7)11/h2-3,5-6H,1,4H2
InChIKeyURFZYHHNTPWMDR-UHFFFAOYSA-N
MW231.52 g/mol
LogP3.83
Rot. Bonds2

About 1-bromo-3-chloro-2-prop-2-enylbenzene

1-bromo-3-chloro-2-prop-2-enylbenzene (PubChem CID 130505915) has the molecular formula C9H8BrCl and a molecular weight of 231.52 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-prop-2-enylbenzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-prop-2-enylbenzene
PubChem CID130505915
Molecular FormulaC9H8BrCl
Molecular Weight231.52 g/mol
Exact Mass229.95
IUPAC Name1-bromo-3-chloro-2-prop-2-enylbenzene
SMILESC=CCc1c(Cl)cccc1Br
InChIInChI=1S/C9H8BrCl/c1-2-4-7-8(10)5-3-6-9(7)11/h2-3,5-6H,1,4H2
InChIKeyURFZYHHNTPWMDR-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-prop-2-enylbenzene?
The IUPAC name of 1-bromo-3-chloro-2-prop-2-enylbenzene (CID 130505915) is 1-bromo-3-chloro-2-prop-2-enylbenzene.
What is the SMILES notation for 1-bromo-3-chloro-2-prop-2-enylbenzene?
The canonical SMILES for 1-bromo-3-chloro-2-prop-2-enylbenzene is C=CCc1c(Cl)cccc1Br.
What is the InChIKey of 1-bromo-3-chloro-2-prop-2-enylbenzene?
The InChIKey is URFZYHHNTPWMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl/c1-2-4-7-8(10)5-3-6-9(7)11/h2-3,5-6H,1,4H2.
What are the key properties of 1-bromo-3-chloro-2-prop-2-enylbenzene?
1-bromo-3-chloro-2-prop-2-enylbenzene has a molecular weight of 231.52 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2-prop-2-enylbenzene is sourced from PubChem (CID 130505915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).