2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one

C16H16N2O — CID 11054136

IUPAC2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one
SMILESCN(C)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C16H16N2O/c1-17(2)13-7-9-14(10-8-13)18-11-12-5-3-4-6-15(12)16(18)19/h3-10H,11H2,1-2H3
InChIKeyCXUFLXXEAHUJRC-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.91
Rot. Bonds2

About 2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one

2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one (PubChem CID 11054136) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one
PubChem CID11054136
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one
SMILESCN(C)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C16H16N2O/c1-17(2)13-7-9-14(10-8-13)18-11-12-5-3-4-6-15(12)16(18)19/h3-10H,11H2,1-2H3
InChIKeyCXUFLXXEAHUJRC-UHFFFAOYSA-N
XLogP2.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one (CID 11054136) is 2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one is CN(C)c1ccc(N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one?
The InChIKey is CXUFLXXEAHUJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-17(2)13-7-9-14(10-8-13)18-11-12-5-3-4-6-15(12)16(18)19/h3-10H,11H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one?
2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one has a molecular weight of 252.32 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 11054136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).