1-(bromomethyl)-3-methyl-5-prop-2-enylbenzene;ethene

C13H17Br — CID 142401295

IUPAC1-(bromomethyl)-3-methyl-5-prop-2-enylbenzene;ethene
SMILESC=C.C=CCc1cc(C)cc(CBr)c1
InChIInChI=1S/C11H13Br.C2H4/c1-3-4-10-5-9(2)6-11(7-10)8-12;1-2/h3,5-7H,1,4,8H2,2H3;1-2H2
InChIKeyMZYZHUKSGCVFHI-UHFFFAOYSA-N
MW253.18 g/mol
LogP4.42
Rot. Bonds3

About 1-(bromomethyl)-3-methyl-5-prop-2-enylbenzene;ethene

1-(bromomethyl)-3-methyl-5-prop-2-enylbenzene;ethene (PubChem CID 142401295) has the molecular formula C13H17Br and a molecular weight of 253.18 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methyl-5-prop-2-enylbenzene;ethene.

Molecular Properties

Compound Name1-(bromomethyl)-3-methyl-5-prop-2-enylbenzene;ethene
PubChem CID142401295
Molecular FormulaC13H17Br
Molecular Weight253.18 g/mol
Exact Mass252.05
IUPAC Name1-(bromomethyl)-3-methyl-5-prop-2-enylbenzene;ethene
SMILESC=C.C=CCc1cc(C)cc(CBr)c1
InChIInChI=1S/C11H13Br.C2H4/c1-3-4-10-5-9(2)6-11(7-10)8-12;1-2/h3,5-7H,1,4,8H2,2H3;1-2H2
InChIKeyMZYZHUKSGCVFHI-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-methyl-5-prop-2-enylbenzene;ethene?
The IUPAC name of 1-(bromomethyl)-3-methyl-5-prop-2-enylbenzene;ethene (CID 142401295) is 1-(bromomethyl)-3-methyl-5-prop-2-enylbenzene;ethene.
What is the SMILES notation for 1-(bromomethyl)-3-methyl-5-prop-2-enylbenzene;ethene?
The canonical SMILES for 1-(bromomethyl)-3-methyl-5-prop-2-enylbenzene;ethene is C=C.C=CCc1cc(C)cc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-methyl-5-prop-2-enylbenzene;ethene?
The InChIKey is MZYZHUKSGCVFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br.C2H4/c1-3-4-10-5-9(2)6-11(7-10)8-12;1-2/h3,5-7H,1,4,8H2,2H3;1-2H2.
What are the key properties of 1-(bromomethyl)-3-methyl-5-prop-2-enylbenzene;ethene?
1-(bromomethyl)-3-methyl-5-prop-2-enylbenzene;ethene has a molecular weight of 253.18 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-methyl-5-prop-2-enylbenzene;ethene is sourced from PubChem (CID 142401295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).