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

C10H10ClNO2 — CID 82164066

IUPAC2-(5-chloro-1,3-dihydroisoindol-2-yl)acetic acid
SMILESO=C(O)CN1Cc2ccc(Cl)cc2C1
InChIInChI=1S/C10H10ClNO2/c11-9-2-1-7-4-12(6-10(13)14)5-8(7)3-9/h1-3H,4-6H2,(H,13,14)
InChIKeyXCYXZTWCBYMSGP-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.74
Rot. Bonds2

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

2-(5-chloro-1,3-dihydroisoindol-2-yl)acetic acid (PubChem CID 82164066) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dihydroisoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-1,3-dihydroisoindol-2-yl)acetic acid
PubChem CID82164066
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name2-(5-chloro-1,3-dihydroisoindol-2-yl)acetic acid
SMILESO=C(O)CN1Cc2ccc(Cl)cc2C1
InChIInChI=1S/C10H10ClNO2/c11-9-2-1-7-4-12(6-10(13)14)5-8(7)3-9/h1-3H,4-6H2,(H,13,14)
InChIKeyXCYXZTWCBYMSGP-UHFFFAOYSA-N
XLogP1.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dihydroisoindol-2-yl)acetic acid?
The IUPAC name of 2-(5-chloro-1,3-dihydroisoindol-2-yl)acetic acid (CID 82164066) is 2-(5-chloro-1,3-dihydroisoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(5-chloro-1,3-dihydroisoindol-2-yl)acetic acid?
The canonical SMILES for 2-(5-chloro-1,3-dihydroisoindol-2-yl)acetic acid is O=C(O)CN1Cc2ccc(Cl)cc2C1.
What is the InChIKey of 2-(5-chloro-1,3-dihydroisoindol-2-yl)acetic acid?
The InChIKey is XCYXZTWCBYMSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c11-9-2-1-7-4-12(6-10(13)14)5-8(7)3-9/h1-3H,4-6H2,(H,13,14).
What are the key properties of 2-(5-chloro-1,3-dihydroisoindol-2-yl)acetic acid?
2-(5-chloro-1,3-dihydroisoindol-2-yl)acetic acid has a molecular weight of 211.65 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dihydroisoindol-2-yl)acetic acid is sourced from PubChem (CID 82164066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).