1-(bromomethyl)-3-pent-4-enoxybenzene

C12H15BrO — CID 86076126

IUPAC1-(bromomethyl)-3-pent-4-enoxybenzene
SMILESC=CCCCOc1cccc(CBr)c1
InChIInChI=1S/C12H15BrO/c1-2-3-4-8-14-12-7-5-6-11(9-12)10-13/h2,5-7,9H,1,3-4,8,10H2
InChIKeyXWHOISMPUPVDPI-UHFFFAOYSA-N
MW255.15 g/mol
LogP3.93
Rot. Bonds6

About 1-(bromomethyl)-3-pent-4-enoxybenzene

1-(bromomethyl)-3-pent-4-enoxybenzene (PubChem CID 86076126) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is 1-(bromomethyl)-3-pent-4-enoxybenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-pent-4-enoxybenzene
PubChem CID86076126
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name1-(bromomethyl)-3-pent-4-enoxybenzene
SMILESC=CCCCOc1cccc(CBr)c1
InChIInChI=1S/C12H15BrO/c1-2-3-4-8-14-12-7-5-6-11(9-12)10-13/h2,5-7,9H,1,3-4,8,10H2
InChIKeyXWHOISMPUPVDPI-UHFFFAOYSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
CID 71444905
1-(4-bromobutoxy)-3-(bromomethyl)benzene
CID 177328474
1-methoxy-3-pent-4-enoxybenzene
CID 10750277
1-fluoro-3-pent-4-enoxybenzene
CID 64764365
1-bromo-3-hex-5-enoxybenzene
CID 146004224
N-methyl-1-[3-(2-pent-4-enoxyethoxy)phenyl]methanamine
CID 79112841
N-[(3-hept-6-enoxyphenyl)methyl]-2-methylpropan-2-amine
CID 107006178
2-(3-but-3-enoxyphenyl)acetonitrile
CID 70597705
1-(3-hept-6-enoxyphenyl)butan-2-amine
CID 107009907
(1R)-1-(3-pent-4-enoxyphenyl)ethanamine
CID 78967500
1-nitro-3-pent-4-enoxybenzene
CID 11183362
2-bromo-4-pent-4-enoxypyridine
CID 145438078

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-pent-4-enoxybenzene?
The IUPAC name of 1-(bromomethyl)-3-pent-4-enoxybenzene (CID 86076126) is 1-(bromomethyl)-3-pent-4-enoxybenzene.
What is the SMILES notation for 1-(bromomethyl)-3-pent-4-enoxybenzene?
The canonical SMILES for 1-(bromomethyl)-3-pent-4-enoxybenzene is C=CCCCOc1cccc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-pent-4-enoxybenzene?
The InChIKey is XWHOISMPUPVDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-2-3-4-8-14-12-7-5-6-11(9-12)10-13/h2,5-7,9H,1,3-4,8,10H2.
What are the key properties of 1-(bromomethyl)-3-pent-4-enoxybenzene?
1-(bromomethyl)-3-pent-4-enoxybenzene has a molecular weight of 255.15 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-pent-4-enoxybenzene is sourced from PubChem (CID 86076126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).