2-(2-cyano-1,3-dihydroinden-2-yl)-2-hydroxyacetic acid

C12H11NO3 — CID 79127328

IUPAC2-(2-cyano-1,3-dihydroinden-2-yl)-2-hydroxyacetic acid
SMILESN#CC1(C(O)C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C12H11NO3/c13-7-12(10(14)11(15)16)5-8-3-1-2-4-9(8)6-12/h1-4,10,14H,5-6H2,(H,15,16)
InChIKeyWUOBUCFWKDRKEY-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.74
Rot. Bonds2

About 2-(2-cyano-1,3-dihydroinden-2-yl)-2-hydroxyacetic acid

2-(2-cyano-1,3-dihydroinden-2-yl)-2-hydroxyacetic acid (PubChem CID 79127328) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-(2-cyano-1,3-dihydroinden-2-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(2-cyano-1,3-dihydroinden-2-yl)-2-hydroxyacetic acid
PubChem CID79127328
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-(2-cyano-1,3-dihydroinden-2-yl)-2-hydroxyacetic acid
SMILESN#CC1(C(O)C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C12H11NO3/c13-7-12(10(14)11(15)16)5-8-3-1-2-4-9(8)6-12/h1-4,10,14H,5-6H2,(H,15,16)
InChIKeyWUOBUCFWKDRKEY-UHFFFAOYSA-N
XLogP0.74
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-1,3-dihydroinden-2-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(2-cyano-1,3-dihydroinden-2-yl)-2-hydroxyacetic acid (CID 79127328) is 2-(2-cyano-1,3-dihydroinden-2-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(2-cyano-1,3-dihydroinden-2-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(2-cyano-1,3-dihydroinden-2-yl)-2-hydroxyacetic acid is N#CC1(C(O)C(=O)O)Cc2ccccc2C1.
What is the InChIKey of 2-(2-cyano-1,3-dihydroinden-2-yl)-2-hydroxyacetic acid?
The InChIKey is WUOBUCFWKDRKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c13-7-12(10(14)11(15)16)5-8-3-1-2-4-9(8)6-12/h1-4,10,14H,5-6H2,(H,15,16).
What are the key properties of 2-(2-cyano-1,3-dihydroinden-2-yl)-2-hydroxyacetic acid?
2-(2-cyano-1,3-dihydroinden-2-yl)-2-hydroxyacetic acid has a molecular weight of 217.22 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-1,3-dihydroinden-2-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 79127328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).