3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal

C10H9BrO3 — CID 79331501

IUPAC3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal
SMILESCOc1cc(C=CC=O)cc(Br)c1O
InChIInChI=1S/C10H9BrO3/c1-14-9-6-7(3-2-4-12)5-8(11)10(9)13/h2-6,13H,1H3
InChIKeyJERNXNZGZPWPJM-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.38
Rot. Bonds3

About 3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal

3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal (PubChem CID 79331501) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal
PubChem CID79331501
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal
SMILESCOc1cc(C=CC=O)cc(Br)c1O
InChIInChI=1S/C10H9BrO3/c1-14-9-6-7(3-2-4-12)5-8(11)10(9)13/h2-6,13H,1H3
InChIKeyJERNXNZGZPWPJM-UHFFFAOYSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal
CID 14302930
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
4-[(E)-3-aminobut-1-enyl]-2-bromo-6-methoxyphenol
CID 103091487
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene
CID 158403015
2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740130
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
2-bromo-6-methoxy-4-[2-(3-methyl-1,2-oxazol-4-yl)ethenyl]phenol
CID 139728558
(Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 5379371
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8019492
3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal
CID 169459337

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal?
The IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal (CID 79331501) is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal.
What is the SMILES notation for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal?
The canonical SMILES for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal is COc1cc(C=CC=O)cc(Br)c1O.
What is the InChIKey of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal?
The InChIKey is JERNXNZGZPWPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-14-9-6-7(3-2-4-12)5-8(11)10(9)13/h2-6,13H,1H3.
What are the key properties of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal?
3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal has a molecular weight of 257.08 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal is sourced from PubChem (CID 79331501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).