2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde

C9H8Br2O3 — CID 79404227

IUPAC2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde
SMILESCOc1cc(Br)c(OCC=O)cc1Br
InChIInChI=1S/C9H8Br2O3/c1-13-8-4-7(11)9(5-6(8)10)14-3-2-12/h2,4-5H,3H2,1H3
InChIKeyAUWXKHLSFAMDNF-UHFFFAOYSA-N
MW323.97 g/mol
LogP2.80
Rot. Bonds4

About 2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde

2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde (PubChem CID 79404227) has the molecular formula C9H8Br2O3 and a molecular weight of 323.97 g/mol. Its IUPAC name is 2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde.

Molecular Properties

Compound Name2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde
PubChem CID79404227
Molecular FormulaC9H8Br2O3
Molecular Weight323.97 g/mol
Exact Mass321.88
IUPAC Name2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde
SMILESCOc1cc(Br)c(OCC=O)cc1Br
InChIInChI=1S/C9H8Br2O3/c1-13-8-4-7(11)9(5-6(8)10)14-3-2-12/h2,4-5H,3H2,1H3
InChIKeyAUWXKHLSFAMDNF-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.97
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate
CID 79416396
1,4-dibromo-2-(chloromethoxy)-5-methoxybenzene
CID 79529092
4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid
CID 79415643
2-(4-bromo-2-chloro-5-methoxyphenyl)acetaldehyde
CID 83902189
1,4-dibromo-2-(2-chloroethoxy)-5-methoxybenzene
CID 11233233
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine
CID 79403871
1,4-dibromo-2-chloro-5-methoxybenzene
CID 50997851
2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one
CID 14266950
4-(2,5-dibromo-4-methoxyphenoxy)butane-1-sulfonamide
CID 79403949
ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate
CID 59854860
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 79403943
3-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropan-1-amine
CID 79403989

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde?
The IUPAC name of 2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde (CID 79404227) is 2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde.
What is the SMILES notation for 2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde?
The canonical SMILES for 2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde is COc1cc(Br)c(OCC=O)cc1Br.
What is the InChIKey of 2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde?
The InChIKey is AUWXKHLSFAMDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O3/c1-13-8-4-7(11)9(5-6(8)10)14-3-2-12/h2,4-5H,3H2,1H3.
What are the key properties of 2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde?
2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde has a molecular weight of 323.97 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde is sourced from PubChem (CID 79404227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).