3-bromobenzaldehyde;ethane

C9H11BrO — CID 91121301

IUPAC3-bromobenzaldehyde;ethane
SMILESCC.O=Cc1cccc(Br)c1
InChIInChI=1S/C7H5BrO.C2H6/c8-7-3-1-2-6(4-7)5-9;1-2/h1-5H;1-2H3
InChIKeyIPJWOKGMVORSAT-UHFFFAOYSA-N
MW215.09 g/mol
LogP3.29
Rot. Bonds1

About 3-bromobenzaldehyde;ethane

3-bromobenzaldehyde;ethane (PubChem CID 91121301) has the molecular formula C9H11BrO and a molecular weight of 215.09 g/mol. Its IUPAC name is 3-bromobenzaldehyde;ethane.

Molecular Properties

Compound Name3-bromobenzaldehyde;ethane
PubChem CID91121301
Molecular FormulaC9H11BrO
Molecular Weight215.09 g/mol
Exact Mass214.00
IUPAC Name3-bromobenzaldehyde;ethane
SMILESCC.O=Cc1cccc(Br)c1
InChIInChI=1S/C7H5BrO.C2H6/c8-7-3-1-2-6(4-7)5-9;1-2/h1-5H;1-2H3
InChIKeyIPJWOKGMVORSAT-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromobenzaldehyde;hydrobromide
CID 87841856
3-bromobenzaldehyde;carbon monoxide;chromium
CID 11001767
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
1-bromo-3-[(Z)-2-(3-bromophenyl)ethenyl]benzene
CID 15605739
3,5-dibromobenzaldehyde;ethane
CID 145297632
3-(4-bromophenoxy)benzaldehyde;ethane
CID 143176303
1-bromo-3-[(E)-2-phenylethenyl]benzene
CID 5374624
benzaldehyde;ethane
CID 54495732
3-(4-bromophenoxy)benzaldehyde
CID 12874363
benzene-1,3-dicarbaldehyde;carbon monoxide;chromium
CID 11161539
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;3-bromobenzaldehyde;butane-2,3-dione;ethanol;piperidine
CID 160854819

Frequently Asked Questions

What is the IUPAC name of 3-bromobenzaldehyde;ethane?
The IUPAC name of 3-bromobenzaldehyde;ethane (CID 91121301) is 3-bromobenzaldehyde;ethane.
What is the SMILES notation for 3-bromobenzaldehyde;ethane?
The canonical SMILES for 3-bromobenzaldehyde;ethane is CC.O=Cc1cccc(Br)c1.
What is the InChIKey of 3-bromobenzaldehyde;ethane?
The InChIKey is IPJWOKGMVORSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO.C2H6/c8-7-3-1-2-6(4-7)5-9;1-2/h1-5H;1-2H3.
What are the key properties of 3-bromobenzaldehyde;ethane?
3-bromobenzaldehyde;ethane has a molecular weight of 215.09 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzaldehyde;ethane is sourced from PubChem (CID 91121301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).