1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one

C8H13IN2O — CID 166662828

IUPAC1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(I)[C@@H](C)C1
InChIInChI=1S/C8H13IN2O/c1-3-8(12)10-4-5-11(9)7(2)6-10/h3,7H,1,4-6H2,2H3/t7-/m0/s1
InChIKeyDZZWYJSGUVKEKU-ZETCQYMHSA-N
MW280.11 g/mol
LogP1.06
Rot. Bonds1

About 1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 166662828) has the molecular formula C8H13IN2O and a molecular weight of 280.11 g/mol. Its IUPAC name is 1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID166662828
Molecular FormulaC8H13IN2O
Molecular Weight280.11 g/mol
Exact Mass280.01
IUPAC Name1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(I)[C@@H](C)C1
InChIInChI=1S/C8H13IN2O/c1-3-8(12)10-4-5-11(9)7(2)6-10/h3,7H,1,4-6H2,2H3/t7-/m0/s1
InChIKeyDZZWYJSGUVKEKU-ZETCQYMHSA-N
XLogP1.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 166662828) is 1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(I)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is DZZWYJSGUVKEKU-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13IN2O/c1-3-8(12)10-4-5-11(9)7(2)6-10/h3,7H,1,4-6H2,2H3/t7-/m0/s1.
What are the key properties of 1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 280.11 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166662828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).