4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid

C17H11ClN2O3 — CID 110448339

IUPAC4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
SMILESN#CC1c2cc(Cl)ccc2C(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11ClN2O3/c18-12-5-6-13-14(7-12)15(8-19)20(16(13)21)9-10-1-3-11(4-2-10)17(22)23/h1-7,15H,9H2,(H,22,23)
InChIKeyFIXGESYXQQVPLJ-UHFFFAOYSA-N
MW326.74 g/mol
LogP3.26
Rot. Bonds3

About 4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid

4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid (PubChem CID 110448339) has the molecular formula C17H11ClN2O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is 4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
PubChem CID110448339
Molecular FormulaC17H11ClN2O3
Molecular Weight326.74 g/mol
Exact Mass326.05
IUPAC Name4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
SMILESN#CC1c2cc(Cl)ccc2C(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11ClN2O3/c18-12-5-6-13-14(7-12)15(8-19)20(16(13)21)9-10-1-3-11(4-2-10)17(22)23/h1-7,15H,9H2,(H,22,23)
InChIKeyFIXGESYXQQVPLJ-UHFFFAOYSA-N
XLogP3.26
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid (CID 110448339) is 4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid is N#CC1c2cc(Cl)ccc2C(=O)N1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid?
The InChIKey is FIXGESYXQQVPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O3/c18-12-5-6-13-14(7-12)15(8-19)20(16(13)21)9-10-1-3-11(4-2-10)17(22)23/h1-7,15H,9H2,(H,22,23).
What are the key properties of 4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid?
4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid has a molecular weight of 326.74 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1-cyano-3-oxo-1H-isoindol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 110448339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).