1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene

C11H12BrClO — CID 130538931

IUPAC1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene
SMILESCOc1ccc(Br)c(/C=C/C(C)Cl)c1
InChIInChI=1S/C11H12BrClO/c1-8(13)3-4-9-7-10(14-2)5-6-11(9)12/h3-8H,1-2H3/b4-3+
InChIKeyZPHPIHPTJUHWKV-ONEGZZNKSA-N
MW275.57 g/mol
LogP4.10
Rot. Bonds3

About 1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene

1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene (PubChem CID 130538931) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene
PubChem CID130538931
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene
SMILESCOc1ccc(Br)c(/C=C/C(C)Cl)c1
InChIInChI=1S/C11H12BrClO/c1-8(13)3-4-9-7-10(14-2)5-6-11(9)12/h3-8H,1-2H3/b4-3+
InChIKeyZPHPIHPTJUHWKV-ONEGZZNKSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.57
LogP ≤ 54.10
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

(2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid
CID 126513471
(1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one
CID 85469362
3-(2-bromo-5-methoxyphenyl)prop-2-en-1-ol
CID 169454365
1,4-dimethoxy-2-[(E)-3-methylbut-1-enyl]benzene
CID 130417604
N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]methanamine
CID 143158579
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene
CID 65326952
1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene
CID 65326063
1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea
CID 5334969
1-[(E)-2-(2-bromo-5-methoxyphenyl)ethenyl]-5-methoxy-1,3-dihydro-2-benzofuran
CID 154711366
(E)-4-(2,4-dimethoxyphenyl)but-3-en-2-amine
CID 83350088
2-bromo-1-(3-bromoprop-1-enyl)-4-methoxybenzene
CID 169476606

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene?
The IUPAC name of 1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene (CID 130538931) is 1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene.
What is the SMILES notation for 1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene?
The canonical SMILES for 1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene is COc1ccc(Br)c(/C=C/C(C)Cl)c1.
What is the InChIKey of 1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene?
The InChIKey is ZPHPIHPTJUHWKV-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-8(13)3-4-9-7-10(14-2)5-6-11(9)12/h3-8H,1-2H3/b4-3+.
What are the key properties of 1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene?
1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene has a molecular weight of 275.57 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene is sourced from PubChem (CID 130538931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).