(Z)-3-(methylamino)-1-(1-methylazetidin-2-yl)but-2-en-1-one

C9H16N2O — CID 59755736

IUPAC(Z)-3-(methylamino)-1-(1-methylazetidin-2-yl)but-2-en-1-one
SMILESCN/C(C)=C\C(=O)C1CCN1C
InChIInChI=1S/C9H16N2O/c1-7(10-2)6-9(12)8-4-5-11(8)3/h6,8,10H,4-5H2,1-3H3/b7-6-
InChIKeyYVCPFDNRZJSUNS-SREVYHEPSA-N
MW168.24 g/mol
LogP0.38
Rot. Bonds3

About (Z)-3-(methylamino)-1-(1-methylazetidin-2-yl)but-2-en-1-one

(Z)-3-(methylamino)-1-(1-methylazetidin-2-yl)but-2-en-1-one (PubChem CID 59755736) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (Z)-3-(methylamino)-1-(1-methylazetidin-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(methylamino)-1-(1-methylazetidin-2-yl)but-2-en-1-one
PubChem CID59755736
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(Z)-3-(methylamino)-1-(1-methylazetidin-2-yl)but-2-en-1-one
SMILESCN/C(C)=C\C(=O)C1CCN1C
InChIInChI=1S/C9H16N2O/c1-7(10-2)6-9(12)8-4-5-11(8)3/h6,8,10H,4-5H2,1-3H3/b7-6-
InChIKeyYVCPFDNRZJSUNS-SREVYHEPSA-N
XLogP0.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(methylamino)-1-(1-methylazetidin-2-yl)but-2-en-1-one?
The IUPAC name of (Z)-3-(methylamino)-1-(1-methylazetidin-2-yl)but-2-en-1-one (CID 59755736) is (Z)-3-(methylamino)-1-(1-methylazetidin-2-yl)but-2-en-1-one.
What is the SMILES notation for (Z)-3-(methylamino)-1-(1-methylazetidin-2-yl)but-2-en-1-one?
The canonical SMILES for (Z)-3-(methylamino)-1-(1-methylazetidin-2-yl)but-2-en-1-one is CN/C(C)=C\C(=O)C1CCN1C.
What is the InChIKey of (Z)-3-(methylamino)-1-(1-methylazetidin-2-yl)but-2-en-1-one?
The InChIKey is YVCPFDNRZJSUNS-SREVYHEPSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(10-2)6-9(12)8-4-5-11(8)3/h6,8,10H,4-5H2,1-3H3/b7-6-.
What are the key properties of (Z)-3-(methylamino)-1-(1-methylazetidin-2-yl)but-2-en-1-one?
(Z)-3-(methylamino)-1-(1-methylazetidin-2-yl)but-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(methylamino)-1-(1-methylazetidin-2-yl)but-2-en-1-one is sourced from PubChem (CID 59755736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).