4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde

C12H16N4O2 — CID 102546328

IUPAC4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde
SMILESCc1nc(N2CCN(C=O)CC2)ccc1/C=N/O
InChIInChI=1S/C12H16N4O2/c1-10-11(8-13-18)2-3-12(14-10)16-6-4-15(9-17)5-7-16/h2-3,8-9,18H,4-7H2,1H3/b13-8+
InChIKeyVMQUBWSZFISEBY-MDWZMJQESA-N
MW248.29 g/mol
LogP0.48
Rot. Bonds3

About 4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde

4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde (PubChem CID 102546328) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde
PubChem CID102546328
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde
SMILESCc1nc(N2CCN(C=O)CC2)ccc1/C=N/O
InChIInChI=1S/C12H16N4O2/c1-10-11(8-13-18)2-3-12(14-10)16-6-4-15(9-17)5-7-16/h2-3,8-9,18H,4-7H2,1H3/b13-8+
InChIKeyVMQUBWSZFISEBY-MDWZMJQESA-N
XLogP0.48
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde (CID 102546328) is 4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde is Cc1nc(N2CCN(C=O)CC2)ccc1/C=N/O.
What is the InChIKey of 4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde?
The InChIKey is VMQUBWSZFISEBY-MDWZMJQESA-N. The full InChI is InChI=1S/C12H16N4O2/c1-10-11(8-13-18)2-3-12(14-10)16-6-4-15(9-17)5-7-16/h2-3,8-9,18H,4-7H2,1H3/b13-8+.
What are the key properties of 4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde?
4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde has a molecular weight of 248.29 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-hydroxyiminomethyl]-6-methyl-2-pyridinyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 102546328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).