5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one

C16H14ClNO2 — CID 139350554

IUPAC5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(Cl)cc2CN1c1cccc(CCO)c1
InChIInChI=1S/C16H14ClNO2/c17-13-4-5-15-12(9-13)10-18(16(15)20)14-3-1-2-11(8-14)6-7-19/h1-5,8-9,19H,6-7,10H2
InChIKeyFPYZHGOOCAJVPJ-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.04
Rot. Bonds3

About 5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one

5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one (PubChem CID 139350554) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one
PubChem CID139350554
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(Cl)cc2CN1c1cccc(CCO)c1
InChIInChI=1S/C16H14ClNO2/c17-13-4-5-15-12(9-13)10-18(16(15)20)14-3-1-2-11(8-14)6-7-19/h1-5,8-9,19H,6-7,10H2
InChIKeyFPYZHGOOCAJVPJ-UHFFFAOYSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one (CID 139350554) is 5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one is O=C1c2ccc(Cl)cc2CN1c1cccc(CCO)c1.
What is the InChIKey of 5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one?
The InChIKey is FPYZHGOOCAJVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c17-13-4-5-15-12(9-13)10-18(16(15)20)14-3-1-2-11(8-14)6-7-19/h1-5,8-9,19H,6-7,10H2.
What are the key properties of 5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one?
5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one has a molecular weight of 287.75 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 139350554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).