1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one

C13H15BrO — CID 170497739

IUPAC1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(C=CCCBr)c1
InChIInChI=1S/C13H15BrO/c1-2-13(15)12-8-5-7-11(10-12)6-3-4-9-14/h3,5-8,10H,2,4,9H2,1H3
InChIKeyPDLVDYPOSHDOHB-UHFFFAOYSA-N
MW267.17 g/mol
LogP4.08
Rot. Bonds5

About 1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one

1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one (PubChem CID 170497739) has the molecular formula C13H15BrO and a molecular weight of 267.17 g/mol. Its IUPAC name is 1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one
PubChem CID170497739
Molecular FormulaC13H15BrO
Molecular Weight267.17 g/mol
Exact Mass266.03
IUPAC Name1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(C=CCCBr)c1
InChIInChI=1S/C13H15BrO/c1-2-13(15)12-8-5-7-11(10-12)6-3-4-9-14/h3,5-8,10H,2,4,9H2,1H3
InChIKeyPDLVDYPOSHDOHB-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 54.08
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

1-[3-[(E)-hex-1-enyl]phenyl]ethanone
CID 10512317
tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate
CID 169467804
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
3-[3-(3-bromoprop-1-enyl)phenyl]-3-oxopropanenitrile
CID 169476108
1-(4-bromobut-1-enyl)-3-tert-butylbenzene
CID 170497666
3-[(E)-dec-1-enyl]benzoic acid
CID 14233876
3-(4-bromobut-1-enyl)benzenethiol
CID 170496900
1-(4-bromobut-1-enyl)-3-ethenylbenzene
CID 170497014
3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid
CID 173389351
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
ethyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478856
ethane;1-(3-ethylphenyl)propan-1-one
CID 142830478

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one?
The IUPAC name of 1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one (CID 170497739) is 1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one is CCC(=O)c1cccc(C=CCCBr)c1.
What is the InChIKey of 1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one?
The InChIKey is PDLVDYPOSHDOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO/c1-2-13(15)12-8-5-7-11(10-12)6-3-4-9-14/h3,5-8,10H,2,4,9H2,1H3.
What are the key properties of 1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one?
1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one has a molecular weight of 267.17 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one is sourced from PubChem (CID 170497739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).