5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde

C13H17BrN2O2 — CID 114061206

IUPAC5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1cc(Br)ccc1N1CCN(CCO)CC1
InChIInChI=1S/C13H17BrN2O2/c14-12-1-2-13(11(9-12)10-18)16-5-3-15(4-6-16)7-8-17/h1-2,9-10,17H,3-8H2
InChIKeyODIOHZDNVQEIRR-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.38
Rot. Bonds4

About 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde

5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde (PubChem CID 114061206) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde
PubChem CID114061206
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1cc(Br)ccc1N1CCN(CCO)CC1
InChIInChI=1S/C13H17BrN2O2/c14-12-1-2-13(11(9-12)10-18)16-5-3-15(4-6-16)7-8-17/h1-2,9-10,17H,3-8H2
InChIKeyODIOHZDNVQEIRR-UHFFFAOYSA-N
XLogP1.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde?
The IUPAC name of 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde (CID 114061206) is 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde?
The canonical SMILES for 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde is O=Cc1cc(Br)ccc1N1CCN(CCO)CC1.
What is the InChIKey of 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde?
The InChIKey is ODIOHZDNVQEIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-12-1-2-13(11(9-12)10-18)16-5-3-15(4-6-16)7-8-17/h1-2,9-10,17H,3-8H2.
What are the key properties of 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde?
5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde has a molecular weight of 313.19 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 114061206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).