3-methylpiperazine-1-carbaldehyde

C6H12N2O — CID 10057526

IUPAC3-methylpiperazine-1-carbaldehyde
SMILESCC1CN(C=O)CCN1
InChIInChI=1S/C6H12N2O/c1-6-4-8(5-9)3-2-7-6/h5-7H,2-4H2,1H3
InChIKeyGYAQMQBOMPCTPH-UHFFFAOYSA-N
MW128.18 g/mol
LogP-0.56
Rot. Bonds1

About 3-methylpiperazine-1-carbaldehyde

3-methylpiperazine-1-carbaldehyde (PubChem CID 10057526) has the molecular formula C6H12N2O and a molecular weight of 128.18 g/mol. Its IUPAC name is 3-methylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name3-methylpiperazine-1-carbaldehyde
PubChem CID10057526
Molecular FormulaC6H12N2O
Molecular Weight128.18 g/mol
Exact Mass128.09
IUPAC Name3-methylpiperazine-1-carbaldehyde
SMILESCC1CN(C=O)CCN1
InChIInChI=1S/C6H12N2O/c1-6-4-8(5-9)3-2-7-6/h5-7H,2-4H2,1H3
InChIKeyGYAQMQBOMPCTPH-UHFFFAOYSA-N
XLogP-0.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.18
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylpiperazine-1-carbaldehyde?
The IUPAC name of 3-methylpiperazine-1-carbaldehyde (CID 10057526) is 3-methylpiperazine-1-carbaldehyde.
What is the SMILES notation for 3-methylpiperazine-1-carbaldehyde?
The canonical SMILES for 3-methylpiperazine-1-carbaldehyde is CC1CN(C=O)CCN1.
What is the InChIKey of 3-methylpiperazine-1-carbaldehyde?
The InChIKey is GYAQMQBOMPCTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O/c1-6-4-8(5-9)3-2-7-6/h5-7H,2-4H2,1H3.
What are the key properties of 3-methylpiperazine-1-carbaldehyde?
3-methylpiperazine-1-carbaldehyde has a molecular weight of 128.18 g/mol, XLogP of -0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpiperazine-1-carbaldehyde is sourced from PubChem (CID 10057526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).