5-amino-2-[(4-ethenylphenyl)methyl]isoindole-1,3-dione

C17H14N2O2 — CID 139686525

IUPAC5-amino-2-[(4-ethenylphenyl)methyl]isoindole-1,3-dione
SMILESC=Cc1ccc(CN2C(=O)c3ccc(N)cc3C2=O)cc1
InChIInChI=1S/C17H14N2O2/c1-2-11-3-5-12(6-4-11)10-19-16(20)14-8-7-13(18)9-15(14)17(19)21/h2-9H,1,10,18H2
InChIKeyIDKKLVBDFCYFON-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.71
Rot. Bonds3

About 5-amino-2-[(4-ethenylphenyl)methyl]isoindole-1,3-dione

5-amino-2-[(4-ethenylphenyl)methyl]isoindole-1,3-dione (PubChem CID 139686525) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-amino-2-[(4-ethenylphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-[(4-ethenylphenyl)methyl]isoindole-1,3-dione
PubChem CID139686525
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name5-amino-2-[(4-ethenylphenyl)methyl]isoindole-1,3-dione
SMILESC=Cc1ccc(CN2C(=O)c3ccc(N)cc3C2=O)cc1
InChIInChI=1S/C17H14N2O2/c1-2-11-3-5-12(6-4-11)10-19-16(20)14-8-7-13(18)9-15(14)17(19)21/h2-9H,1,10,18H2
InChIKeyIDKKLVBDFCYFON-UHFFFAOYSA-N
XLogP2.71
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-ethenylphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 5-amino-2-[(4-ethenylphenyl)methyl]isoindole-1,3-dione (CID 139686525) is 5-amino-2-[(4-ethenylphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-[(4-ethenylphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-[(4-ethenylphenyl)methyl]isoindole-1,3-dione is C=Cc1ccc(CN2C(=O)c3ccc(N)cc3C2=O)cc1.
What is the InChIKey of 5-amino-2-[(4-ethenylphenyl)methyl]isoindole-1,3-dione?
The InChIKey is IDKKLVBDFCYFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-2-11-3-5-12(6-4-11)10-19-16(20)14-8-7-13(18)9-15(14)17(19)21/h2-9H,1,10,18H2.
What are the key properties of 5-amino-2-[(4-ethenylphenyl)methyl]isoindole-1,3-dione?
5-amino-2-[(4-ethenylphenyl)methyl]isoindole-1,3-dione has a molecular weight of 278.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(4-ethenylphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 139686525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).