2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal

C14H6Br2O2 — CID 158151589

IUPAC2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal
SMILESO=CC#CC#CC#CBr.O=Cc1ccccc1Br
InChIInChI=1S/C7H5BrO.C7HBrO/c8-7-4-2-1-3-6(7)5-9;8-6-4-2-1-3-5-7-9/h1-5H;7H
InChIKeyFVEHUERAPQXAGU-UHFFFAOYSA-N
MW366.01 g/mol
LogP2.81
Rot. Bonds1

About 2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal

2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal (PubChem CID 158151589) has the molecular formula C14H6Br2O2 and a molecular weight of 366.01 g/mol. Its IUPAC name is 2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal.

Molecular Properties

Compound Name2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal
PubChem CID158151589
Molecular FormulaC14H6Br2O2
Molecular Weight366.01 g/mol
Exact Mass363.87
IUPAC Name2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal
SMILESO=CC#CC#CC#CBr.O=Cc1ccccc1Br
InChIInChI=1S/C7H5BrO.C7HBrO/c8-7-4-2-1-3-6(7)5-9;8-6-4-2-1-3-5-7-9/h1-5H;7H
InChIKeyFVEHUERAPQXAGU-UHFFFAOYSA-N
XLogP2.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.01
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal?
The IUPAC name of 2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal (CID 158151589) is 2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal.
What is the SMILES notation for 2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal?
The canonical SMILES for 2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal is O=CC#CC#CC#CBr.O=Cc1ccccc1Br.
What is the InChIKey of 2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal?
The InChIKey is FVEHUERAPQXAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO.C7HBrO/c8-7-4-2-1-3-6(7)5-9;8-6-4-2-1-3-5-7-9/h1-5H;7H.
What are the key properties of 2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal?
2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal has a molecular weight of 366.01 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzaldehyde;7-bromohepta-2,4,6-triynal is sourced from PubChem (CID 158151589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).