2-[2-(2-chlorophenyl)-3-oxo-1H-isoindol-1-yl]acetic acid

C16H12ClNO3 — CID 19842258

IUPAC2-[2-(2-chlorophenyl)-3-oxo-1H-isoindol-1-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C16H12ClNO3/c17-12-7-3-4-8-13(12)18-14(9-15(19)20)10-5-1-2-6-11(10)16(18)21/h1-8,14H,9H2,(H,19,20)
InChIKeyDLDACYZBWHDSCD-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.52
Rot. Bonds3

About 2-[2-(2-chlorophenyl)-3-oxo-1H-isoindol-1-yl]acetic acid

2-[2-(2-chlorophenyl)-3-oxo-1H-isoindol-1-yl]acetic acid (PubChem CID 19842258) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-3-oxo-1H-isoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-3-oxo-1H-isoindol-1-yl]acetic acid
PubChem CID19842258
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name2-[2-(2-chlorophenyl)-3-oxo-1H-isoindol-1-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C16H12ClNO3/c17-12-7-3-4-8-13(12)18-14(9-15(19)20)10-5-1-2-6-11(10)16(18)21/h1-8,14H,9H2,(H,19,20)
InChIKeyDLDACYZBWHDSCD-UHFFFAOYSA-N
XLogP3.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-3-oxo-1H-isoindol-1-yl]acetic acid?
The IUPAC name of 2-[2-(2-chlorophenyl)-3-oxo-1H-isoindol-1-yl]acetic acid (CID 19842258) is 2-[2-(2-chlorophenyl)-3-oxo-1H-isoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-3-oxo-1H-isoindol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(2-chlorophenyl)-3-oxo-1H-isoindol-1-yl]acetic acid is O=C(O)CC1c2ccccc2C(=O)N1c1ccccc1Cl.
What is the InChIKey of 2-[2-(2-chlorophenyl)-3-oxo-1H-isoindol-1-yl]acetic acid?
The InChIKey is DLDACYZBWHDSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-12-7-3-4-8-13(12)18-14(9-15(19)20)10-5-1-2-6-11(10)16(18)21/h1-8,14H,9H2,(H,19,20).
What are the key properties of 2-[2-(2-chlorophenyl)-3-oxo-1H-isoindol-1-yl]acetic acid?
2-[2-(2-chlorophenyl)-3-oxo-1H-isoindol-1-yl]acetic acid has a molecular weight of 301.73 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-3-oxo-1H-isoindol-1-yl]acetic acid is sourced from PubChem (CID 19842258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).