1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene

C12H13Br2ClO — CID 79334125

IUPAC1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene
SMILESCCC(=Cc1cc(Br)cc(Br)c1OC)CCl
InChIInChI=1S/C12H13Br2ClO/c1-3-8(7-15)4-9-5-10(13)6-11(14)12(9)16-2/h4-6H,3,7H2,1-2H3
InChIKeyOLCACUHLNLXDIE-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.25
Rot. Bonds4

About 1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene

1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene (PubChem CID 79334125) has the molecular formula C12H13Br2ClO and a molecular weight of 368.50 g/mol. Its IUPAC name is 1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene.

Molecular Properties

Compound Name1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene
PubChem CID79334125
Molecular FormulaC12H13Br2ClO
Molecular Weight368.50 g/mol
Exact Mass365.90
IUPAC Name1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene
SMILESCCC(=Cc1cc(Br)cc(Br)c1OC)CCl
InChIInChI=1S/C12H13Br2ClO/c1-3-8(7-15)4-9-5-10(13)6-11(14)12(9)16-2/h4-6H,3,7H2,1-2H3
InChIKeyOLCACUHLNLXDIE-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79330453
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335248
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79330153
1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene
CID 79322355
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal
CID 79331096
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine
CID 79329452
(E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103093072
1,5-dibromo-3-(2,2-dibromoethenyl)-2-ethoxybenzene
CID 130532004
(Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 43169992
1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene
CID 76996151
3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal
CID 79331302

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene?
The IUPAC name of 1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene (CID 79334125) is 1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene.
What is the SMILES notation for 1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene?
The canonical SMILES for 1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene is CCC(=Cc1cc(Br)cc(Br)c1OC)CCl.
What is the InChIKey of 1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene?
The InChIKey is OLCACUHLNLXDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2ClO/c1-3-8(7-15)4-9-5-10(13)6-11(14)12(9)16-2/h4-6H,3,7H2,1-2H3.
What are the key properties of 1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene?
1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene has a molecular weight of 368.50 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene is sourced from PubChem (CID 79334125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).