3-[(E)-4-bromobut-2-enoxy]benzaldehyde

C11H11BrO2 — CID 91871997

IUPAC3-[(E)-4-bromobut-2-enoxy]benzaldehyde
SMILESO=Cc1cccc(OC/C=C/CBr)c1
InChIInChI=1S/C11H11BrO2/c12-6-1-2-7-14-11-5-3-4-10(8-11)9-13/h1-5,8-9H,6-7H2/b2-1+
InChIKeyZFRPPIWVXGSORW-OWOJBTEDSA-N
MW255.11 g/mol
LogP2.83
Rot. Bonds5

About 3-[(E)-4-bromobut-2-enoxy]benzaldehyde

3-[(E)-4-bromobut-2-enoxy]benzaldehyde (PubChem CID 91871997) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is 3-[(E)-4-bromobut-2-enoxy]benzaldehyde.

Molecular Properties

Compound Name3-[(E)-4-bromobut-2-enoxy]benzaldehyde
PubChem CID91871997
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name3-[(E)-4-bromobut-2-enoxy]benzaldehyde
SMILESO=Cc1cccc(OC/C=C/CBr)c1
InChIInChI=1S/C11H11BrO2/c12-6-1-2-7-14-11-5-3-4-10(8-11)9-13/h1-5,8-9H,6-7H2/b2-1+
InChIKeyZFRPPIWVXGSORW-OWOJBTEDSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-phenylprop-2-enoxy)benzaldehyde
CID 53409573
methanamine;3-(2-oxoethoxy)benzaldehyde
CID 169139038
3-(fluoromethoxy)benzaldehyde
CID 22718686
1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene
CID 59809877
3-butoxybenzaldehyde;ethane
CID 91380350
3-(3-bromoprop-1-enyl)benzaldehyde
CID 169475107
3-(3-oxopropoxy)benzaldehyde
CID 63040628
3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde
CID 122475572
3-(cyclobutylmethoxy)benzaldehyde
CID 58027526
3-[[3-[[3-[(3-phenylmethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzaldehyde
CID 11156824
3-(3,3-difluoropropoxy)benzaldehyde
CID 83854624
3-(2-methylsulfanyloxyethoxy)benzaldehyde
CID 143732279

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-bromobut-2-enoxy]benzaldehyde?
The IUPAC name of 3-[(E)-4-bromobut-2-enoxy]benzaldehyde (CID 91871997) is 3-[(E)-4-bromobut-2-enoxy]benzaldehyde.
What is the SMILES notation for 3-[(E)-4-bromobut-2-enoxy]benzaldehyde?
The canonical SMILES for 3-[(E)-4-bromobut-2-enoxy]benzaldehyde is O=Cc1cccc(OC/C=C/CBr)c1.
What is the InChIKey of 3-[(E)-4-bromobut-2-enoxy]benzaldehyde?
The InChIKey is ZFRPPIWVXGSORW-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H11BrO2/c12-6-1-2-7-14-11-5-3-4-10(8-11)9-13/h1-5,8-9H,6-7H2/b2-1+.
What are the key properties of 3-[(E)-4-bromobut-2-enoxy]benzaldehyde?
3-[(E)-4-bromobut-2-enoxy]benzaldehyde has a molecular weight of 255.11 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-bromobut-2-enoxy]benzaldehyde is sourced from PubChem (CID 91871997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).