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

C16H15ClN2O — CID 25266667

IUPAC6-chloro-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one
SMILESCN(C)c1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1
InChIInChI=1S/C16H15ClN2O/c1-18(2)13-5-7-14(8-6-13)19-10-11-3-4-12(17)9-15(11)16(19)20/h3-9H,10H2,1-2H3
InChIKeyCGBMSKJVRTVFIJ-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.57
Rot. Bonds2

About 6-chloro-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one

6-chloro-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one (PubChem CID 25266667) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 6-chloro-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-chloro-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one
PubChem CID25266667
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name6-chloro-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one
SMILESCN(C)c1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1
InChIInChI=1S/C16H15ClN2O/c1-18(2)13-5-7-14(8-6-13)19-10-11-3-4-12(17)9-15(11)16(19)20/h3-9H,10H2,1-2H3
InChIKeyCGBMSKJVRTVFIJ-UHFFFAOYSA-N
XLogP3.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one?
The IUPAC name of 6-chloro-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one (CID 25266667) is 6-chloro-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-chloro-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 6-chloro-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one is CN(C)c1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1.
What is the InChIKey of 6-chloro-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one?
The InChIKey is CGBMSKJVRTVFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-18(2)13-5-7-14(8-6-13)19-10-11-3-4-12(17)9-15(11)16(19)20/h3-9H,10H2,1-2H3.
What are the key properties of 6-chloro-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one?
6-chloro-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one has a molecular weight of 286.76 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 25266667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).