5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid

C10H8N2O2 — CID 130040280

IUPAC5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESN#Cc1ccc2c(c1)CNC2C(=O)O
InChIInChI=1S/C10H8N2O2/c11-4-6-1-2-8-7(3-6)5-12-9(8)10(13)14/h1-3,9,12H,5H2,(H,13,14)
InChIKeyVLGPIALIJPCZHC-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.79
Rot. Bonds1

About 5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid

5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid (PubChem CID 130040280) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid
PubChem CID130040280
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESN#Cc1ccc2c(c1)CNC2C(=O)O
InChIInChI=1S/C10H8N2O2/c11-4-6-1-2-8-7(3-6)5-12-9(8)10(13)14/h1-3,9,12H,5H2,(H,13,14)
InChIKeyVLGPIALIJPCZHC-UHFFFAOYSA-N
XLogP0.79
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 91928411
5-(cyclopropylmethylsulfonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 129205153
3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile
CID 83980258
6-cyano-2,3-dihydro-1H-indole-2-carboxylic acid
CID 130001280
(1R)-6-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 130673633
1-hydroxy-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 154531997
6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid;hydrochloride
CID 53408438
5-cyano-2-cyclobutylbenzoic acid
CID 118469335
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid
CID 83679707
(1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130707262
(1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130739668

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The IUPAC name of 5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid (CID 130040280) is 5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for 5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The canonical SMILES for 5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid is N#Cc1ccc2c(c1)CNC2C(=O)O.
What is the InChIKey of 5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The InChIKey is VLGPIALIJPCZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c11-4-6-1-2-8-7(3-6)5-12-9(8)10(13)14/h1-3,9,12H,5H2,(H,13,14).
What are the key properties of 5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid?
5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid has a molecular weight of 188.19 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2,3-dihydro-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 130040280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).