5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid

C14H10N4O2 — CID 166240244

IUPAC5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid
SMILESN#Cc1cccc2c1CN(c1cnc(C(=O)O)cn1)C2
InChIInChI=1S/C14H10N4O2/c15-4-9-2-1-3-10-7-18(8-11(9)10)13-6-16-12(5-17-13)14(19)20/h1-3,5-6H,7-8H2,(H,19,20)
InChIKeyBLDDSUJKTXJOGU-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.57
Rot. Bonds2

About 5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid

5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid (PubChem CID 166240244) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid
PubChem CID166240244
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid
SMILESN#Cc1cccc2c1CN(c1cnc(C(=O)O)cn1)C2
InChIInChI=1S/C14H10N4O2/c15-4-9-2-1-3-10-7-18(8-11(9)10)13-6-16-12(5-17-13)14(19)20/h1-3,5-6H,7-8H2,(H,19,20)
InChIKeyBLDDSUJKTXJOGU-UHFFFAOYSA-N
XLogP1.57
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid (CID 166240244) is 5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid is N#Cc1cccc2c1CN(c1cnc(C(=O)O)cn1)C2.
What is the InChIKey of 5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid?
The InChIKey is BLDDSUJKTXJOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c15-4-9-2-1-3-10-7-18(8-11(9)10)13-6-16-12(5-17-13)14(19)20/h1-3,5-6H,7-8H2,(H,19,20).
What are the key properties of 5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid?
5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid has a molecular weight of 266.26 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyano-1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 166240244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).