3-[(Z)-but-1-enyl]-1-methyl-4-(methyliminomethyl)-2H-pyrrol-5-one;ethane

C13H22N2O — CID 143839050

IUPAC3-[(Z)-but-1-enyl]-1-methyl-4-(methyliminomethyl)-2H-pyrrol-5-one;ethane
SMILESCC.CC/C=C\C1=C(/C=N/C)C(=O)N(C)C1
InChIInChI=1S/C11H16N2O.C2H6/c1-4-5-6-9-8-13(3)11(14)10(9)7-12-2;1-2/h5-7H,4,8H2,1-3H3;1-2H3/b6-5-,12-7+;
InChIKeyJRJUBFGKAGMFHO-ZFZRLXPFSA-N
MW222.33 g/mol
LogP2.45
Rot. Bonds3

About 3-[(Z)-but-1-enyl]-1-methyl-4-(methyliminomethyl)-2H-pyrrol-5-one;ethane

3-[(Z)-but-1-enyl]-1-methyl-4-(methyliminomethyl)-2H-pyrrol-5-one;ethane (PubChem CID 143839050) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-[(Z)-but-1-enyl]-1-methyl-4-(methyliminomethyl)-2H-pyrrol-5-one;ethane.

Molecular Properties

Compound Name3-[(Z)-but-1-enyl]-1-methyl-4-(methyliminomethyl)-2H-pyrrol-5-one;ethane
PubChem CID143839050
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-[(Z)-but-1-enyl]-1-methyl-4-(methyliminomethyl)-2H-pyrrol-5-one;ethane
SMILESCC.CC/C=C\C1=C(/C=N/C)C(=O)N(C)C1
InChIInChI=1S/C11H16N2O.C2H6/c1-4-5-6-9-8-13(3)11(14)10(9)7-12-2;1-2/h5-7H,4,8H2,1-3H3;1-2H3/b6-5-,12-7+;
InChIKeyJRJUBFGKAGMFHO-ZFZRLXPFSA-N
XLogP2.45
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methanimidoyl-1-methyl-3-[(Z)-prop-1-enyl]-2H-pyrrol-5-one
CID 89508403
3-(2,3-dihydropyridin-5-yl)-N,N-dimethylprop-2-enamide
CID 90845381
2-Ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one
CID 90948746
N,N-dimethyl-3-(3-methyl-2,3-dihydropyridin-5-yl)prop-2-enamide
CID 91432633
3-methanimidoyl-4-[(Z)-prop-1-enyl]-1,2-dihydropyrrol-5-one
CID 118287089
3-Ethenyl-4-methanimidoyl-1-methylpyrrole-2,5-dione
CID 142123848
1-ethyl-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one
CID 142236931
ethane;4-ethenyl-1-methyl-3-[(Z)-prop-1-enyl]-2H-pyrrol-5-one
CID 142310107
1,4-dimethyl-3-[(Z)-prop-1-enyl]-2H-pyrrol-5-one;ethane
CID 142310135
Ethane;7-methyl-3,8-dihydropyrrolo[3,4-b]azepin-6-one
CID 142389284
1-(1,3,4,7-Tetrahydropyrido[3,4-c]azepin-2-yl)ethanone
CID 143019342
3-ethenyl-4-[(Z)-prop-1-enyl]-1-propyl-2H-pyrrol-5-one
CID 143358897

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-but-1-enyl]-1-methyl-4-(methyliminomethyl)-2H-pyrrol-5-one;ethane?
The IUPAC name of 3-[(Z)-but-1-enyl]-1-methyl-4-(methyliminomethyl)-2H-pyrrol-5-one;ethane (CID 143839050) is 3-[(Z)-but-1-enyl]-1-methyl-4-(methyliminomethyl)-2H-pyrrol-5-one;ethane.
What is the SMILES notation for 3-[(Z)-but-1-enyl]-1-methyl-4-(methyliminomethyl)-2H-pyrrol-5-one;ethane?
The canonical SMILES for 3-[(Z)-but-1-enyl]-1-methyl-4-(methyliminomethyl)-2H-pyrrol-5-one;ethane is CC.CC/C=C\C1=C(/C=N/C)C(=O)N(C)C1.
What is the InChIKey of 3-[(Z)-but-1-enyl]-1-methyl-4-(methyliminomethyl)-2H-pyrrol-5-one;ethane?
The InChIKey is JRJUBFGKAGMFHO-ZFZRLXPFSA-N. The full InChI is InChI=1S/C11H16N2O.C2H6/c1-4-5-6-9-8-13(3)11(14)10(9)7-12-2;1-2/h5-7H,4,8H2,1-3H3;1-2H3/b6-5-,12-7+;.
What are the key properties of 3-[(Z)-but-1-enyl]-1-methyl-4-(methyliminomethyl)-2H-pyrrol-5-one;ethane?
3-[(Z)-but-1-enyl]-1-methyl-4-(methyliminomethyl)-2H-pyrrol-5-one;ethane has a molecular weight of 222.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-but-1-enyl]-1-methyl-4-(methyliminomethyl)-2H-pyrrol-5-one;ethane is sourced from PubChem (CID 143839050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).