4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid

C12H14ClNO2 — CID 82164089

IUPAC4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid
SMILESO=C(O)CCCN1Cc2ccc(Cl)cc2C1
InChIInChI=1S/C12H14ClNO2/c13-11-4-3-9-7-14(8-10(9)6-11)5-1-2-12(15)16/h3-4,6H,1-2,5,7-8H2,(H,15,16)
InChIKeyWPSLKHFSTYBPBM-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.52
Rot. Bonds4

About 4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid

4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid (PubChem CID 82164089) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid
PubChem CID82164089
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid
SMILESO=C(O)CCCN1Cc2ccc(Cl)cc2C1
InChIInChI=1S/C12H14ClNO2/c13-11-4-3-9-7-14(8-10(9)6-11)5-1-2-12(15)16/h3-4,6H,1-2,5,7-8H2,(H,15,16)
InChIKeyWPSLKHFSTYBPBM-UHFFFAOYSA-N
XLogP2.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1,3-dihydroisoindol-2-yl)pentanoic acid
CID 2063858
2-(5-chloro-1,3-dihydroisoindol-2-yl)ethanol
CID 82164081
5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid
CID 82164020
5-chloro-2-propyl-1,3-dihydroisoindole
CID 178136762
2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163503
4-[4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3-oxopiperidin-1-yl]butanoic acid
CID 70400922
4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 51659844
4-[2-(4-hydroxybutyl)-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-6-yl]butan-1-ol
CID 156689015
2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid
CID 121497297
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid
CID 119134742

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid?
The IUPAC name of 4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid (CID 82164089) is 4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid.
What is the SMILES notation for 4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid?
The canonical SMILES for 4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid is O=C(O)CCCN1Cc2ccc(Cl)cc2C1.
What is the InChIKey of 4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid?
The InChIKey is WPSLKHFSTYBPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-11-4-3-9-7-14(8-10(9)6-11)5-1-2-12(15)16/h3-4,6H,1-2,5,7-8H2,(H,15,16).
What are the key properties of 4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid?
4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid has a molecular weight of 239.70 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1,3-dihydroisoindol-2-yl)butanoic acid is sourced from PubChem (CID 82164089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).