2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one

C16H12ClNO2 — CID 62023062

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one
SMILESO=C(CN1Cc2ccccc2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO2/c17-13-7-5-11(6-8-13)15(19)10-18-9-12-3-1-2-4-14(12)16(18)20/h1-8H,9-10H2
InChIKeyAYDGUGDNXOPFMV-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.18
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one

2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 62023062) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one
PubChem CID62023062
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one
SMILESO=C(CN1Cc2ccccc2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO2/c17-13-7-5-11(6-8-13)15(19)10-18-9-12-3-1-2-4-14(12)16(18)20/h1-8H,9-10H2
InChIKeyAYDGUGDNXOPFMV-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one (CID 62023062) is 2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one is O=C(CN1Cc2ccccc2C1=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is AYDGUGDNXOPFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c17-13-7-5-11(6-8-13)15(19)10-18-9-12-3-1-2-4-14(12)16(18)20/h1-8H,9-10H2.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 285.73 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 62023062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).