(E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal

C10H9BrO2 — CID 172528523

IUPAC(E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal
SMILESCOc1cccc(/C=C(/Br)C=O)c1
InChIInChI=1S/C10H9BrO2/c1-13-10-4-2-3-8(6-10)5-9(11)7-12/h2-7H,1H3/b9-5+
InChIKeyQNJHMUBYAGQJBY-WEVVVXLNSA-N
MW241.08 g/mol
LogP2.63
Rot. Bonds3

About (E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal

(E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal (PubChem CID 172528523) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is (E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal
PubChem CID172528523
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name(E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal
SMILESCOc1cccc(/C=C(/Br)C=O)c1
InChIInChI=1S/C10H9BrO2/c1-13-10-4-2-3-8(6-10)5-9(11)7-12/h2-7H,1H3/b9-5+
InChIKeyQNJHMUBYAGQJBY-WEVVVXLNSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxyphenyl)-2-methylprop-2-enal
CID 54057122
(Z)-2-amino-3-(3-methoxyphenyl)prop-2-enal
CID 134285602
(E)-3-(3-methoxyphenyl)-2-methylprop-2-enamide
CID 5375231
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
(E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal
CID 143192374
methyl 2-amino-3-(3-methoxyphenyl)prop-2-enoate
CID 141072187
3-(3-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79329386
methyl 2-[(3-methoxyphenyl)methylidene]-3-oxobutanoate
CID 54100081
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
1-[(Z)-2-ethoxy-3-fluoroprop-1-enyl]-3-methoxybenzene
CID 20530618
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524
1-methoxy-3-[(E)-2-methoxy-2-thionitrosoethenyl]benzene
CID 143675514

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal?
The IUPAC name of (E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal (CID 172528523) is (E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal.
What is the SMILES notation for (E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal?
The canonical SMILES for (E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal is COc1cccc(/C=C(/Br)C=O)c1.
What is the InChIKey of (E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal?
The InChIKey is QNJHMUBYAGQJBY-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-13-10-4-2-3-8(6-10)5-9(11)7-12/h2-7H,1H3/b9-5+.
What are the key properties of (E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal?
(E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal has a molecular weight of 241.08 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-3-(3-methoxyphenyl)prop-2-enal is sourced from PubChem (CID 172528523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).