1-(bromomethyl)-3-ethenyl-5-methylbenzene

C10H11Br — CID 90007705

IUPAC1-(bromomethyl)-3-ethenyl-5-methylbenzene
SMILESC=Cc1cc(C)cc(CBr)c1
InChIInChI=1S/C10H11Br/c1-3-9-4-8(2)5-10(6-9)7-11/h3-6H,1,7H2,2H3
InChIKeyHHEISEONINJLHP-UHFFFAOYSA-N
MW211.10 g/mol
LogP3.53
Rot. Bonds2

About 1-(bromomethyl)-3-ethenyl-5-methylbenzene

1-(bromomethyl)-3-ethenyl-5-methylbenzene (PubChem CID 90007705) has the molecular formula C10H11Br and a molecular weight of 211.10 g/mol. Its IUPAC name is 1-(bromomethyl)-3-ethenyl-5-methylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-ethenyl-5-methylbenzene
PubChem CID90007705
Molecular FormulaC10H11Br
Molecular Weight211.10 g/mol
Exact Mass210.00
IUPAC Name1-(bromomethyl)-3-ethenyl-5-methylbenzene
SMILESC=Cc1cc(C)cc(CBr)c1
InChIInChI=1S/C10H11Br/c1-3-9-4-8(2)5-10(6-9)7-11/h3-6H,1,7H2,2H3
InChIKeyHHEISEONINJLHP-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.10
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-ethenyl-5-methylbenzene?
The IUPAC name of 1-(bromomethyl)-3-ethenyl-5-methylbenzene (CID 90007705) is 1-(bromomethyl)-3-ethenyl-5-methylbenzene.
What is the SMILES notation for 1-(bromomethyl)-3-ethenyl-5-methylbenzene?
The canonical SMILES for 1-(bromomethyl)-3-ethenyl-5-methylbenzene is C=Cc1cc(C)cc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-ethenyl-5-methylbenzene?
The InChIKey is HHEISEONINJLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br/c1-3-9-4-8(2)5-10(6-9)7-11/h3-6H,1,7H2,2H3.
What are the key properties of 1-(bromomethyl)-3-ethenyl-5-methylbenzene?
1-(bromomethyl)-3-ethenyl-5-methylbenzene has a molecular weight of 211.10 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-ethenyl-5-methylbenzene is sourced from PubChem (CID 90007705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).