3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal

C11H10Br2O2 — CID 79331096

IUPAC3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal
SMILESCOc1c(Br)cc(Br)cc1C=C(C)C=O
InChIInChI=1S/C11H10Br2O2/c1-7(6-14)3-8-4-9(12)5-10(13)11(8)15-2/h3-6H,1-2H3
InChIKeyBCGLPLNDNLHIOC-UHFFFAOYSA-N
MW334.01 g/mol
LogP3.82
Rot. Bonds3

About 3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal

3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal (PubChem CID 79331096) has the molecular formula C11H10Br2O2 and a molecular weight of 334.01 g/mol. Its IUPAC name is 3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal.

Molecular Properties

Compound Name3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal
PubChem CID79331096
Molecular FormulaC11H10Br2O2
Molecular Weight334.01 g/mol
Exact Mass331.90
IUPAC Name3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal
SMILESCOc1c(Br)cc(Br)cc1C=C(C)C=O
InChIInChI=1S/C11H10Br2O2/c1-7(6-14)3-8-4-9(12)5-10(13)11(8)15-2/h3-6H,1-2H3
InChIKeyBCGLPLNDNLHIOC-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.01
LogP ≤ 53.82
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-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal
CID 79331302
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335248
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79330153
(E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103093072
1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene
CID 79322355
(Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 43169992
1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene
CID 79334125
2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79330453
1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene
CID 76996151
2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal
CID 79335525
(E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid
CID 6209846

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal?
The IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal (CID 79331096) is 3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal.
What is the SMILES notation for 3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal?
The canonical SMILES for 3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal is COc1c(Br)cc(Br)cc1C=C(C)C=O.
What is the InChIKey of 3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal?
The InChIKey is BCGLPLNDNLHIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O2/c1-7(6-14)3-8-4-9(12)5-10(13)11(8)15-2/h3-6H,1-2H3.
What are the key properties of 3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal?
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal has a molecular weight of 334.01 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal is sourced from PubChem (CID 79331096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).