4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one

C16H15ClN2O2 — CID 82165839

IUPAC4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one
SMILESCOc1cc(Cl)c(C)cc1N1Cc2c(N)cccc2C1=O
InChIInChI=1S/C16H15ClN2O2/c1-9-6-14(15(21-2)7-12(9)17)19-8-11-10(16(19)20)4-3-5-13(11)18/h3-7H,8,18H2,1-2H3
InChIKeyDMVCVJPZPRDZAA-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.40
Rot. Bonds2

About 4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one

4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one (PubChem CID 82165839) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one
PubChem CID82165839
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one
SMILESCOc1cc(Cl)c(C)cc1N1Cc2c(N)cccc2C1=O
InChIInChI=1S/C16H15ClN2O2/c1-9-6-14(15(21-2)7-12(9)17)19-8-11-10(16(19)20)4-3-5-13(11)18/h3-7H,8,18H2,1-2H3
InChIKeyDMVCVJPZPRDZAA-UHFFFAOYSA-N
XLogP3.40
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-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 4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one (CID 82165839) is 4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one is COc1cc(Cl)c(C)cc1N1Cc2c(N)cccc2C1=O.
What is the InChIKey of 4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one?
The InChIKey is DMVCVJPZPRDZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-9-6-14(15(21-2)7-12(9)17)19-8-11-10(16(19)20)4-3-5-13(11)18/h3-7H,8,18H2,1-2H3.
What are the key properties of 4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one?
4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one has a molecular weight of 302.76 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 82165839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).