2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid

C12H10N2O3 — CID 110448015

IUPAC2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid
SMILESCc1ccc2c(c1)C(C#N)N(CC(=O)O)C2=O
InChIInChI=1S/C12H10N2O3/c1-7-2-3-8-9(4-7)10(5-13)14(12(8)17)6-11(15)16/h2-4,10H,6H2,1H3,(H,15,16)
InChIKeyBJXFJHOXMNCUBZ-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.10
Rot. Bonds2

About 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid

2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid (PubChem CID 110448015) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid
PubChem CID110448015
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid
SMILESCc1ccc2c(c1)C(C#N)N(CC(=O)O)C2=O
InChIInChI=1S/C12H10N2O3/c1-7-2-3-8-9(4-7)10(5-13)14(12(8)17)6-11(15)16/h2-4,10H,6H2,1H3,(H,15,16)
InChIKeyBJXFJHOXMNCUBZ-UHFFFAOYSA-N
XLogP1.10
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid?
The IUPAC name of 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid (CID 110448015) is 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid?
The canonical SMILES for 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid is Cc1ccc2c(c1)C(C#N)N(CC(=O)O)C2=O.
What is the InChIKey of 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid?
The InChIKey is BJXFJHOXMNCUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-7-2-3-8-9(4-7)10(5-13)14(12(8)17)6-11(15)16/h2-4,10H,6H2,1H3,(H,15,16).
What are the key properties of 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid?
2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid has a molecular weight of 230.22 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid is sourced from PubChem (CID 110448015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).