methane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one

C9H16N2O — CID 176702053

IUPACmethane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one
SMILESC.C=CC(=O)N1CCNCC1=C
InChIInChI=1S/C8H12N2O.CH4/c1-3-8(11)10-5-4-9-6-7(10)2;/h3,9H,1-2,4-6H2;1H4
InChIKeyCINDBYGFRMRXGN-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.75
Rot. Bonds1

About methane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one

methane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one (PubChem CID 176702053) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is methane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Namemethane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one
PubChem CID176702053
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Namemethane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one
SMILESC.C=CC(=O)N1CCNCC1=C
InChIInChI=1S/C8H12N2O.CH4/c1-3-8(11)10-5-4-9-6-7(10)2;/h3,9H,1-2,4-6H2;1H4
InChIKeyCINDBYGFRMRXGN-UHFFFAOYSA-N
XLogP0.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-allyl-4-methyl-piperazine-1-carboxyamide
CID 3229441
1-(2,5-Dimethylpiperazin-1-yl)prop-2-en-1-one
CID 64979937
(E)-N-[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]ethyl]but-2-enamide
CID 5355529
1-Piperazin-1-ylbut-2-en-1-one
CID 280948
1-(Piperazin-1-yl)but-2-en-1-one
CID 5875664
1,2-Dimethylpiperazine;prop-2-enamide
CID 22444655
1-(3,3,5,5-Tetramethylpiperazin-1-yl)prop-2-en-1-one
CID 22999556
1-(3,5-Dimethylpiperazin-1-yl)prop-2-en-1-one
CID 23034639
N-[2-(Piperazin-1-yl)ethyl]prop-2-enamide
CID 43600262
N-[2-[di(propan-2-yl)amino]ethyl]prop-2-enamide
CID 43616288
N-butyl-3-piperazin-1-ylprop-2-enamide
CID 54102385
N-[2-(buta-1,3-dien-2-ylamino)ethyl]prop-2-enamide
CID 57540432

Frequently Asked Questions

What is the IUPAC name of methane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of methane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one (CID 176702053) is methane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for methane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for methane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one is C.C=CC(=O)N1CCNCC1=C.
What is the InChIKey of methane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one?
The InChIKey is CINDBYGFRMRXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O.CH4/c1-3-8(11)10-5-4-9-6-7(10)2;/h3,9H,1-2,4-6H2;1H4.
What are the key properties of methane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one?
methane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-(2-methylidenepiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 176702053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).