1-bromo-2-prop-2-enylbenzene

C9H9Br — CID 576065

IUPAC1-bromo-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1Br
InChIInChI=1S/C9H9Br/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7H,1,5H2
InChIKeyNTYPQDZCDDLKLV-UHFFFAOYSA-N
MW197.08 g/mol
LogP3.18
Rot. Bonds2

About 1-bromo-2-prop-2-enylbenzene

1-bromo-2-prop-2-enylbenzene (PubChem CID 576065) has the molecular formula C9H9Br and a molecular weight of 197.08 g/mol. Its IUPAC name is 1-bromo-2-prop-2-enylbenzene.

Molecular Properties

Compound Name1-bromo-2-prop-2-enylbenzene
PubChem CID576065
Molecular FormulaC9H9Br
Molecular Weight197.08 g/mol
Exact Mass195.99
IUPAC Name1-bromo-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1Br
InChIInChI=1S/C9H9Br/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7H,1,5H2
InChIKeyNTYPQDZCDDLKLV-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.08
LogP ≤ 53.18
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-2-prop-2-enylbenzene?
The IUPAC name of 1-bromo-2-prop-2-enylbenzene (CID 576065) is 1-bromo-2-prop-2-enylbenzene.
What is the SMILES notation for 1-bromo-2-prop-2-enylbenzene?
The canonical SMILES for 1-bromo-2-prop-2-enylbenzene is C=CCc1ccccc1Br.
What is the InChIKey of 1-bromo-2-prop-2-enylbenzene?
The InChIKey is NTYPQDZCDDLKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7H,1,5H2.
What are the key properties of 1-bromo-2-prop-2-enylbenzene?
1-bromo-2-prop-2-enylbenzene has a molecular weight of 197.08 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-prop-2-enylbenzene is sourced from PubChem (CID 576065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).