1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one

C9H15IN2O — CID 167185838

IUPAC1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)N(I)CC1C
InChIInChI=1S/C9H15IN2O/c1-4-9(13)11-5-8(3)12(10)6-7(11)2/h4,7-8H,1,5-6H2,2-3H3
InChIKeyZONLEVZQPXNCSZ-UHFFFAOYSA-N
MW294.14 g/mol
LogP1.44
Rot. Bonds1

About 1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one

1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 167185838) has the molecular formula C9H15IN2O and a molecular weight of 294.14 g/mol. Its IUPAC name is 1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one
PubChem CID167185838
Molecular FormulaC9H15IN2O
Molecular Weight294.14 g/mol
Exact Mass294.02
IUPAC Name1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)N(I)CC1C
InChIInChI=1S/C9H15IN2O/c1-4-9(13)11-5-8(3)12(10)6-7(11)2/h4,7-8H,1,5-6H2,2-3H3
InChIKeyZONLEVZQPXNCSZ-UHFFFAOYSA-N
XLogP1.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 51.44
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-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one (CID 167185838) is 1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one is C=CC(=O)N1CC(C)N(I)CC1C.
What is the InChIKey of 1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is ZONLEVZQPXNCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2O/c1-4-9(13)11-5-8(3)12(10)6-7(11)2/h4,7-8H,1,5-6H2,2-3H3.
What are the key properties of 1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one?
1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 294.14 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 167185838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).