1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene

C13H17Br — CID 22617263

IUPAC1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene
SMILESC=C(C)C.C=Cc1ccccc1CBr
InChIInChI=1S/C9H9Br.C4H8/c1-2-8-5-3-4-6-9(8)7-10;1-4(2)3/h2-6H,1,7H2;1H2,2-3H3
InChIKeyRDEDFEGCQRBQHX-UHFFFAOYSA-N
MW253.18 g/mol
LogP4.81
Rot. Bonds2

About 1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene

1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene (PubChem CID 22617263) has the molecular formula C13H17Br and a molecular weight of 253.18 g/mol. Its IUPAC name is 1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene.

Molecular Properties

Compound Name1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene
PubChem CID22617263
Molecular FormulaC13H17Br
Molecular Weight253.18 g/mol
Exact Mass252.05
IUPAC Name1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene
SMILESC=C(C)C.C=Cc1ccccc1CBr
InChIInChI=1S/C9H9Br.C4H8/c1-2-8-5-3-4-6-9(8)7-10;1-4(2)3/h2-6H,1,7H2;1H2,2-3H3
InChIKeyRDEDFEGCQRBQHX-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 54.81
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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Related Compounds

1-(bromomethyl)-2-(2-ethenylphenyl)benzene
CID 59170382
1,2-diphenylethane-1,2-dione;1-ethenyl-2-ethylbenzene
CID 174766934
1-ethenyl-2-ethylbenzene;methyl 2-methylprop-2-enoate
CID 174879691
1,2-bis(ethenyl)benzene;1-ethenyl-2-ethylbenzene
CID 18622340
1,2-bis(ethenyl)benzene;2-methylbuta-1,3-diene
CID 6454102
1-ethenyl-2-methylbenzene;2-methylprop-1-ene;hydrobromide
CID 174713948
ethane;bis(1-ethenyl-2-prop-1-en-2-ylbenzene)
CID 144540747
1-ethenyl-2-(2-ethylbutyl)benzene
CID 22475782
1-[(2-ethenylphenyl)methylamino]ethyl 2-methylprop-2-enoate
CID 88633921
1-ethenyl-2-[2-[(2-ethenylphenyl)methoxy]ethoxymethyl]benzene
CID 86246407
ethane;1-ethenyl-2-prop-1-en-2-ylbenzene;methane
CID 143293542
CID 66766935
CID 66766935

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene?
The IUPAC name of 1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene (CID 22617263) is 1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene.
What is the SMILES notation for 1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene?
The canonical SMILES for 1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene is C=C(C)C.C=Cc1ccccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene?
The InChIKey is RDEDFEGCQRBQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br.C4H8/c1-2-8-5-3-4-6-9(8)7-10;1-4(2)3/h2-6H,1,7H2;1H2,2-3H3.
What are the key properties of 1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene?
1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene has a molecular weight of 253.18 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene is sourced from PubChem (CID 22617263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).