3-[3-bromo-5-(bromomethyl)phenyl]propanal

C10H10Br2O — CID 131596322

IUPAC3-[3-bromo-5-(bromomethyl)phenyl]propanal
SMILESO=CCCc1cc(Br)cc(CBr)c1
InChIInChI=1S/C10H10Br2O/c11-7-9-4-8(2-1-3-13)5-10(12)6-9/h3-6H,1-2,7H2
InChIKeyUSOVCUZGBAVQCY-UHFFFAOYSA-N
MW306.00 g/mol
LogP3.48
Rot. Bonds4

About 3-[3-bromo-5-(bromomethyl)phenyl]propanal

3-[3-bromo-5-(bromomethyl)phenyl]propanal (PubChem CID 131596322) has the molecular formula C10H10Br2O and a molecular weight of 306.00 g/mol. Its IUPAC name is 3-[3-bromo-5-(bromomethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[3-bromo-5-(bromomethyl)phenyl]propanal
PubChem CID131596322
Molecular FormulaC10H10Br2O
Molecular Weight306.00 g/mol
Exact Mass303.91
IUPAC Name3-[3-bromo-5-(bromomethyl)phenyl]propanal
SMILESO=CCCc1cc(Br)cc(CBr)c1
InChIInChI=1S/C10H10Br2O/c11-7-9-4-8(2-1-3-13)5-10(12)6-9/h3-6H,1-2,7H2
InChIKeyUSOVCUZGBAVQCY-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.00
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 117385056
ethyl 3-bromo-5-(3-oxopropyl)benzoate
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3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal
CID 117430397
2-[3-bromo-5-(2-hydroxyethyl)phenyl]ethanol;ethane
CID 162439412
3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal
CID 117406402
3-(4-bromo-3-chloro-5-fluorophenyl)propanal
CID 117418227
3-[3-bromo-4-(difluoromethyl)phenyl]propanal
CID 117411661
[3-bromo-5-(bromomethyl)phenyl]-pentafluoro-λ6-sulfane
CID 66523602
3-[3,5-bis(difluoromethyl)phenyl]propanal
CID 166641239
1,3-bis(bromomethyl)-5-(4-bromophenyl)benzene
CID 24751418
3-(5-bromo-2-fluoro-3-methylphenyl)propanal
CID 117363991
bromobenzene;3-(4-methylphenyl)propanal
CID 145170933

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(bromomethyl)phenyl]propanal?
The IUPAC name of 3-[3-bromo-5-(bromomethyl)phenyl]propanal (CID 131596322) is 3-[3-bromo-5-(bromomethyl)phenyl]propanal.
What is the SMILES notation for 3-[3-bromo-5-(bromomethyl)phenyl]propanal?
The canonical SMILES for 3-[3-bromo-5-(bromomethyl)phenyl]propanal is O=CCCc1cc(Br)cc(CBr)c1.
What is the InChIKey of 3-[3-bromo-5-(bromomethyl)phenyl]propanal?
The InChIKey is USOVCUZGBAVQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O/c11-7-9-4-8(2-1-3-13)5-10(12)6-9/h3-6H,1-2,7H2.
What are the key properties of 3-[3-bromo-5-(bromomethyl)phenyl]propanal?
3-[3-bromo-5-(bromomethyl)phenyl]propanal has a molecular weight of 306.00 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(bromomethyl)phenyl]propanal is sourced from PubChem (CID 131596322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).