2-iodo-3-(4-methylpiperazin-1-yl)propanal

C8H15IN2O — CID 54103348

IUPAC2-iodo-3-(4-methylpiperazin-1-yl)propanal
SMILESCN1CCN(CC(I)C=O)CC1
InChIInChI=1S/C8H15IN2O/c1-10-2-4-11(5-3-10)6-8(9)7-12/h7-8H,2-6H2,1H3
InChIKeyFVYOCEZMSMMLGW-UHFFFAOYSA-N
MW282.12 g/mol
LogP0.24
Rot. Bonds3

About 2-iodo-3-(4-methylpiperazin-1-yl)propanal

2-iodo-3-(4-methylpiperazin-1-yl)propanal (PubChem CID 54103348) has the molecular formula C8H15IN2O and a molecular weight of 282.12 g/mol. Its IUPAC name is 2-iodo-3-(4-methylpiperazin-1-yl)propanal.

Molecular Properties

Compound Name2-iodo-3-(4-methylpiperazin-1-yl)propanal
PubChem CID54103348
Molecular FormulaC8H15IN2O
Molecular Weight282.12 g/mol
Exact Mass282.02
IUPAC Name2-iodo-3-(4-methylpiperazin-1-yl)propanal
SMILESCN1CCN(CC(I)C=O)CC1
InChIInChI=1S/C8H15IN2O/c1-10-2-4-11(5-3-10)6-8(9)7-12/h7-8H,2-6H2,1H3
InChIKeyFVYOCEZMSMMLGW-UHFFFAOYSA-N
XLogP0.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-iodo-3-(4-methylpiperazin-1-yl)propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-(4-methylpiperazin-1-yl)propanal?
The IUPAC name of 2-iodo-3-(4-methylpiperazin-1-yl)propanal (CID 54103348) is 2-iodo-3-(4-methylpiperazin-1-yl)propanal.
What is the SMILES notation for 2-iodo-3-(4-methylpiperazin-1-yl)propanal?
The canonical SMILES for 2-iodo-3-(4-methylpiperazin-1-yl)propanal is CN1CCN(CC(I)C=O)CC1.
What is the InChIKey of 2-iodo-3-(4-methylpiperazin-1-yl)propanal?
The InChIKey is FVYOCEZMSMMLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15IN2O/c1-10-2-4-11(5-3-10)6-8(9)7-12/h7-8H,2-6H2,1H3.
What are the key properties of 2-iodo-3-(4-methylpiperazin-1-yl)propanal?
2-iodo-3-(4-methylpiperazin-1-yl)propanal has a molecular weight of 282.12 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-(4-methylpiperazin-1-yl)propanal is sourced from PubChem (CID 54103348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).