1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene

C12H15BrO2 — CID 169475971

IUPAC1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene
SMILESCOC(OC)c1ccccc1C=CCBr
InChIInChI=1S/C12H15BrO2/c1-14-12(15-2)11-8-4-3-6-10(11)7-5-9-13/h3-8,12H,9H2,1-2H3
InChIKeyMRNKEPATSFYYLV-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.39
Rot. Bonds5

About 1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene

1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene (PubChem CID 169475971) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene.

Molecular Properties

Compound Name1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene
PubChem CID169475971
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene
SMILESCOC(OC)c1ccccc1C=CCBr
InChIInChI=1S/C12H15BrO2/c1-14-12(15-2)11-8-4-3-6-10(11)7-5-9-13/h3-8,12H,9H2,1-2H3
InChIKeyMRNKEPATSFYYLV-UHFFFAOYSA-N
XLogP3.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene?
The IUPAC name of 1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene (CID 169475971) is 1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene.
What is the SMILES notation for 1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene?
The canonical SMILES for 1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene is COC(OC)c1ccccc1C=CCBr.
What is the InChIKey of 1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene?
The InChIKey is MRNKEPATSFYYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-14-12(15-2)11-8-4-3-6-10(11)7-5-9-13/h3-8,12H,9H2,1-2H3.
What are the key properties of 1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene?
1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene has a molecular weight of 271.15 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene is sourced from PubChem (CID 169475971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).