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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Related Compounds

4-[[(3R)-7-chloro-3-methyl-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid
CID 158185664
2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one
CID 132543851
3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449072
4-[[(3R)-7-chloro-3-[(2-fluorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid
CID 147161238
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448885
4-[[(3R)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid
CID 157411174
6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448891
6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448453
4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid
CID 53214174
N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide
CID 110449061
4,6-dichloro-2-(5-hydroxypentyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110449222
2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449045

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).