6-bromo-2-(3-methoxy-N-prop-2-enylanilino)-3-prop-2-enyl-3H-isoindol-1-one

C21H21BrN2O2 — CID 155212536

IUPAC6-bromo-2-(3-methoxy-N-prop-2-enylanilino)-3-prop-2-enyl-3H-isoindol-1-one
SMILESC=CCC1c2ccc(Br)cc2C(=O)N1N(CC=C)c1cccc(OC)c1
InChIInChI=1S/C21H21BrN2O2/c1-4-7-20-18-11-10-15(22)13-19(18)21(25)24(20)23(12-5-2)16-8-6-9-17(14-16)26-3/h4-6,8-11,13-14,20H,1-2,7,12H2,3H3
InChIKeyJHEGAFOCYHLLCS-UHFFFAOYSA-N
MW413.32 g/mol
LogP5.14
Rot. Bonds7

About 6-bromo-2-(3-methoxy-N-prop-2-enylanilino)-3-prop-2-enyl-3H-isoindol-1-one

6-bromo-2-(3-methoxy-N-prop-2-enylanilino)-3-prop-2-enyl-3H-isoindol-1-one (PubChem CID 155212536) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is 6-bromo-2-(3-methoxy-N-prop-2-enylanilino)-3-prop-2-enyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-bromo-2-(3-methoxy-N-prop-2-enylanilino)-3-prop-2-enyl-3H-isoindol-1-one
PubChem CID155212536
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Name6-bromo-2-(3-methoxy-N-prop-2-enylanilino)-3-prop-2-enyl-3H-isoindol-1-one
SMILESC=CCC1c2ccc(Br)cc2C(=O)N1N(CC=C)c1cccc(OC)c1
InChIInChI=1S/C21H21BrN2O2/c1-4-7-20-18-11-10-15(22)13-19(18)21(25)24(20)23(12-5-2)16-8-6-9-17(14-16)26-3/h4-6,8-11,13-14,20H,1-2,7,12H2,3H3
InChIKeyJHEGAFOCYHLLCS-UHFFFAOYSA-N
XLogP5.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-methoxy-N-prop-2-enylanilino)-3-prop-2-enyl-3H-isoindol-1-one?
The IUPAC name of 6-bromo-2-(3-methoxy-N-prop-2-enylanilino)-3-prop-2-enyl-3H-isoindol-1-one (CID 155212536) is 6-bromo-2-(3-methoxy-N-prop-2-enylanilino)-3-prop-2-enyl-3H-isoindol-1-one.
What is the SMILES notation for 6-bromo-2-(3-methoxy-N-prop-2-enylanilino)-3-prop-2-enyl-3H-isoindol-1-one?
The canonical SMILES for 6-bromo-2-(3-methoxy-N-prop-2-enylanilino)-3-prop-2-enyl-3H-isoindol-1-one is C=CCC1c2ccc(Br)cc2C(=O)N1N(CC=C)c1cccc(OC)c1.
What is the InChIKey of 6-bromo-2-(3-methoxy-N-prop-2-enylanilino)-3-prop-2-enyl-3H-isoindol-1-one?
The InChIKey is JHEGAFOCYHLLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-4-7-20-18-11-10-15(22)13-19(18)21(25)24(20)23(12-5-2)16-8-6-9-17(14-16)26-3/h4-6,8-11,13-14,20H,1-2,7,12H2,3H3.
What are the key properties of 6-bromo-2-(3-methoxy-N-prop-2-enylanilino)-3-prop-2-enyl-3H-isoindol-1-one?
6-bromo-2-(3-methoxy-N-prop-2-enylanilino)-3-prop-2-enyl-3H-isoindol-1-one has a molecular weight of 413.32 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-methoxy-N-prop-2-enylanilino)-3-prop-2-enyl-3H-isoindol-1-one is sourced from PubChem (CID 155212536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).