2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one

C17H16ClNO2 — CID 129298800

IUPAC2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1CCCc1ccccc1Cl
InChIInChI=1S/C17H16ClNO2/c18-15-10-4-1-6-12(15)7-5-11-19-16(20)13-8-2-3-9-14(13)17(19)21/h1-4,6,8-10,16,20H,5,7,11H2
InChIKeyZUAWRLLYUXHZSZ-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.42
Rot. Bonds4

About 2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one

2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 129298800) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one
PubChem CID129298800
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1CCCc1ccccc1Cl
InChIInChI=1S/C17H16ClNO2/c18-15-10-4-1-6-12(15)7-5-11-19-16(20)13-8-2-3-9-14(13)17(19)21/h1-4,6,8-10,16,20H,5,7,11H2
InChIKeyZUAWRLLYUXHZSZ-UHFFFAOYSA-N
XLogP3.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one (CID 129298800) is 2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one is O=C1c2ccccc2C(O)N1CCCc1ccccc1Cl.
What is the InChIKey of 2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is ZUAWRLLYUXHZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-15-10-4-1-6-12(15)7-5-11-19-16(20)13-8-2-3-9-14(13)17(19)21/h1-4,6,8-10,16,20H,5,7,11H2.
What are the key properties of 2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one?
2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 301.77 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 129298800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).