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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Related Compounds

4-(4-aminophenyl)-3-(4-ethenylphenyl)aniline
CID 139434275
5-amino-2-(2-aminoethyl)isoindole-1,3-dione
CID 82506823
5-amino-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione
CID 62995186
2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-4-ethenylphenyl]methyl]isoindole-1,3-dione
CID 172539643
5-amino-2-[(2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione
CID 102616030
5-amino-2-[(dimethylamino)methyl]isoindole-1,3-dione
CID 21307299
2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione
CID 79689854
5-amino-2-[(5-fluoro-2-methylphenyl)methyl]isoindole-1,3-dione
CID 105371505
5-amino-2-[(4-fluoro-2-methylphenyl)methyl]isoindole-1,3-dione
CID 114345879
7-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 58338920
2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione
CID 106674540
2-[(4-amino-2-bromophenyl)methyl]-5-bromoisoindole-1,3-dione
CID 106674615

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).