2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione

C13H14N2O2 — CID 123904832

IUPAC2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione
SMILESCNCC=CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14N2O2/c1-14-8-4-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-7,14H,8-9H2,1H3
InChIKeyVQCASWWARWRGFY-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.06
Rot. Bonds4

About 2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione

2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione (PubChem CID 123904832) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione
PubChem CID123904832
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione
SMILESCNCC=CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14N2O2/c1-14-8-4-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-7,14H,8-9H2,1H3
InChIKeyVQCASWWARWRGFY-UHFFFAOYSA-N
XLogP1.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[(E)-pent-2-enyl]isoindole-1,3-dione
CID 142125300
2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione
CID 71285690
2-[(2Z,4E)-4-(1,3-dioxoisoindol-2-yl)hexa-2,4-dienyl]isoindole-1,3-dione;ethene
CID 143563260
2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione
CID 139959561
2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione
CID 143478866
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione
CID 23047146
2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]isoindole-1,3-dione
CID 150593659
(Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid
CID 67946768
2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione
CID 139145273
2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione
CID 102314031
2-[(E)-3-thiophen-2-ylprop-2-enyl]isoindole-1,3-dione
CID 15579968
propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 615760

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione (CID 123904832) is 2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione is CNCC=CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione?
The InChIKey is VQCASWWARWRGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-14-8-4-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-7,14H,8-9H2,1H3.
What are the key properties of 2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione?
2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione has a molecular weight of 230.27 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 123904832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).