4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one

C16H16N2O — CID 82165789

IUPAC4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(C)c(N2Cc3c(N)cccc3C2=O)c1
InChIInChI=1S/C16H16N2O/c1-10-6-7-11(2)15(8-10)18-9-13-12(16(18)19)4-3-5-14(13)17/h3-8H,9,17H2,1-2H3
InChIKeyRVQZKGOQZFPGEW-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.05
Rot. Bonds1

About 4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one

4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one (PubChem CID 82165789) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one
PubChem CID82165789
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(C)c(N2Cc3c(N)cccc3C2=O)c1
InChIInChI=1S/C16H16N2O/c1-10-6-7-11(2)15(8-10)18-9-13-12(16(18)19)4-3-5-14(13)17/h3-8H,9,17H2,1-2H3
InChIKeyRVQZKGOQZFPGEW-UHFFFAOYSA-N
XLogP3.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one (CID 82165789) is 4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one is Cc1ccc(C)c(N2Cc3c(N)cccc3C2=O)c1.
What is the InChIKey of 4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one?
The InChIKey is RVQZKGOQZFPGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-10-6-7-11(2)15(8-10)18-9-13-12(16(18)19)4-3-5-14(13)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one?
4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one has a molecular weight of 252.32 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 82165789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).