3-(5-bromo-2-propoxyphenyl)prop-2-enal

C12H13BrO2 — CID 79330486

IUPAC3-(5-bromo-2-propoxyphenyl)prop-2-enal
SMILESCCCOc1ccc(Br)cc1C=CC=O
InChIInChI=1S/C12H13BrO2/c1-2-8-15-12-6-5-11(13)9-10(12)4-3-7-14/h3-7,9H,2,8H2,1H3
InChIKeyVNXYVSFJLMLNLN-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.45
Rot. Bonds5

About 3-(5-bromo-2-propoxyphenyl)prop-2-enal

3-(5-bromo-2-propoxyphenyl)prop-2-enal (PubChem CID 79330486) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 3-(5-bromo-2-propoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(5-bromo-2-propoxyphenyl)prop-2-enal
PubChem CID79330486
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name3-(5-bromo-2-propoxyphenyl)prop-2-enal
SMILESCCCOc1ccc(Br)cc1C=CC=O
InChIInChI=1S/C12H13BrO2/c1-2-8-15-12-6-5-11(13)9-10(12)4-3-7-14/h3-7,9H,2,8H2,1H3
InChIKeyVNXYVSFJLMLNLN-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.45
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-(5-bromo-2-propoxyphenyl)prop-2-en-1-ol
CID 79334203
(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile
CID 55206726
(E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine
CID 103091541
2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid
CID 131846401
3-(3-methoxy-4-propoxyphenyl)prop-2-enal
CID 79331084
3-(2-ethoxy-5-fluorophenyl)prop-2-enal
CID 169459314
(Z)-4-(5-bromo-2-propoxyphenyl)-3-methylbut-3-en-2-ol
CID 103091202
3-(5-bromo-2-hydroxyphenyl)prop-2-enal
CID 73179999
(E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565262
(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 92976724
dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate
CID 71544791
2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79341999

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-propoxyphenyl)prop-2-enal?
The IUPAC name of 3-(5-bromo-2-propoxyphenyl)prop-2-enal (CID 79330486) is 3-(5-bromo-2-propoxyphenyl)prop-2-enal.
What is the SMILES notation for 3-(5-bromo-2-propoxyphenyl)prop-2-enal?
The canonical SMILES for 3-(5-bromo-2-propoxyphenyl)prop-2-enal is CCCOc1ccc(Br)cc1C=CC=O.
What is the InChIKey of 3-(5-bromo-2-propoxyphenyl)prop-2-enal?
The InChIKey is VNXYVSFJLMLNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-2-8-15-12-6-5-11(13)9-10(12)4-3-7-14/h3-7,9H,2,8H2,1H3.
What are the key properties of 3-(5-bromo-2-propoxyphenyl)prop-2-enal?
3-(5-bromo-2-propoxyphenyl)prop-2-enal has a molecular weight of 269.14 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-propoxyphenyl)prop-2-enal is sourced from PubChem (CID 79330486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).