bis(4-bromobenzaldehyde);hydrate

C14H12Br2O3 — CID 174866505

IUPACbis(4-bromobenzaldehyde);hydrate
SMILESO.O=Cc1ccc(Br)cc1.O=Cc1ccc(Br)cc1
InChIInChI=1S/2C7H5BrO.H2O/c2*8-7-3-1-6(5-9)2-4-7;/h2*1-5H;1H2
InChIKeyJKEFRLYAKCYSMS-UHFFFAOYSA-N
MW388.06 g/mol
LogP3.70
Rot. Bonds2

About bis(4-bromobenzaldehyde);hydrate

bis(4-bromobenzaldehyde);hydrate (PubChem CID 174866505) has the molecular formula C14H12Br2O3 and a molecular weight of 388.06 g/mol. Its IUPAC name is bis(4-bromobenzaldehyde);hydrate.

Molecular Properties

Compound Namebis(4-bromobenzaldehyde);hydrate
PubChem CID174866505
Molecular FormulaC14H12Br2O3
Molecular Weight388.06 g/mol
Exact Mass385.92
IUPAC Namebis(4-bromobenzaldehyde);hydrate
SMILESO.O=Cc1ccc(Br)cc1.O=Cc1ccc(Br)cc1
InChIInChI=1S/2C7H5BrO.H2O/c2*8-7-3-1-6(5-9)2-4-7;/h2*1-5H;1H2
InChIKeyJKEFRLYAKCYSMS-UHFFFAOYSA-N
XLogP3.70
TPSA65.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.06
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(4-bromobenzaldehyde);hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromobenzaldehyde;nitrous acid
CID 175266489
4-[6-(4-bromophenoxy)hexoxy]benzaldehyde
CID 155015621
benzene;terephthalaldehyde
CID 163498156
4-bromobenzaldehyde;3-methylbutan-1-amine
CID 158618088
4-[3-(4-bromophenyl)prop-1-ynyl]benzaldehyde
CID 178055848
magnesium;4-bromobenzaldehyde;hexane;bromide
CID 160780378
carbon monoxide;chromium;terephthalaldehyde
CID 11108406
benzaldehyde;hydrate
CID 86741597
1-bromo-4-ethenylbenzene;formic acid
CID 175935550
4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid
CID 160651419
4-chlorobenzaldehyde
CID 7726
4-aminobenzaldehyde
CID 174906134

Frequently Asked Questions

What is the IUPAC name of bis(4-bromobenzaldehyde);hydrate?
The IUPAC name of bis(4-bromobenzaldehyde);hydrate (CID 174866505) is bis(4-bromobenzaldehyde);hydrate.
What is the SMILES notation for bis(4-bromobenzaldehyde);hydrate?
The canonical SMILES for bis(4-bromobenzaldehyde);hydrate is O.O=Cc1ccc(Br)cc1.O=Cc1ccc(Br)cc1.
What is the InChIKey of bis(4-bromobenzaldehyde);hydrate?
The InChIKey is JKEFRLYAKCYSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5BrO.H2O/c2*8-7-3-1-6(5-9)2-4-7;/h2*1-5H;1H2.
What are the key properties of bis(4-bromobenzaldehyde);hydrate?
bis(4-bromobenzaldehyde);hydrate has a molecular weight of 388.06 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-bromobenzaldehyde);hydrate is sourced from PubChem (CID 174866505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).