3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid

C11H7N3O3S — CID 138556399

IUPAC3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid
SMILESN#Cc1cnn2c1-c1cc(C(=O)O)sc1OCC2
InChIInChI=1S/C11H7N3O3S/c12-4-6-5-13-14-1-2-17-11-7(9(6)14)3-8(18-11)10(15)16/h3,5H,1-2H2,(H,15,16)
InChIKeyFYKZHJGCOQLNGS-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.57
Rot. Bonds1

About 3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid

3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid (PubChem CID 138556399) has the molecular formula C11H7N3O3S and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid.

Molecular Properties

Compound Name3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid
PubChem CID138556399
Molecular FormulaC11H7N3O3S
Molecular Weight261.26 g/mol
Exact Mass261.02
IUPAC Name3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid
SMILESN#Cc1cnn2c1-c1cc(C(=O)O)sc1OCC2
InChIInChI=1S/C11H7N3O3S/c12-4-6-5-13-14-1-2-17-11-7(9(6)14)3-8(18-11)10(15)16/h3,5H,1-2H2,(H,15,16)
InChIKeyFYKZHJGCOQLNGS-UHFFFAOYSA-N
XLogP1.57
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid?
The IUPAC name of 3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid (CID 138556399) is 3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid.
What is the SMILES notation for 3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid?
The canonical SMILES for 3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid is N#Cc1cnn2c1-c1cc(C(=O)O)sc1OCC2.
What is the InChIKey of 3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid?
The InChIKey is FYKZHJGCOQLNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3S/c12-4-6-5-13-14-1-2-17-11-7(9(6)14)3-8(18-11)10(15)16/h3,5H,1-2H2,(H,15,16).
What are the key properties of 3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid?
3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid has a molecular weight of 261.26 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid is sourced from PubChem (CID 138556399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).