2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde

C12H16N2O2 — CID 87404762

IUPAC2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde
SMILESCc1cc(C=O)c(O)c([C@H]2CNCCN2)c1
InChIInChI=1S/C12H16N2O2/c1-8-4-9(7-15)12(16)10(5-8)11-6-13-2-3-14-11/h4-5,7,11,13-14,16H,2-3,6H2,1H3/t11-/m1/s1
InChIKeyBRPCSEVEROHIBK-LLVKDONJSA-N
MW220.27 g/mol
LogP0.75
Rot. Bonds2

About 2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde

2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde (PubChem CID 87404762) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde
PubChem CID87404762
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde
SMILESCc1cc(C=O)c(O)c([C@H]2CNCCN2)c1
InChIInChI=1S/C12H16N2O2/c1-8-4-9(7-15)12(16)10(5-8)11-6-13-2-3-14-11/h4-5,7,11,13-14,16H,2-3,6H2,1H3/t11-/m1/s1
InChIKeyBRPCSEVEROHIBK-LLVKDONJSA-N
XLogP0.75
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde?
The IUPAC name of 2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde (CID 87404762) is 2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde.
What is the SMILES notation for 2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde?
The canonical SMILES for 2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde is Cc1cc(C=O)c(O)c([C@H]2CNCCN2)c1.
What is the InChIKey of 2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde?
The InChIKey is BRPCSEVEROHIBK-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-4-9(7-15)12(16)10(5-8)11-6-13-2-3-14-11/h4-5,7,11,13-14,16H,2-3,6H2,1H3/t11-/m1/s1.
What are the key properties of 2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde?
2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde has a molecular weight of 220.27 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde is sourced from PubChem (CID 87404762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).