(10-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-9-yl) acetate

C14H10N2O2 — CID 657562

IUPAC(10-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-9-yl) acetate
SMILESCC(=O)OC1=C(C#N)Cn2ccc3cccc1c32
InChIInChI=1S/C14H10N2O2/c1-9(17)18-14-11(7-15)8-16-6-5-10-3-2-4-12(14)13(10)16/h2-6H,8H2,1H3
InChIKeyFEHRBWAOGBNWOI-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.45
Rot. Bonds1

About (10-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-9-yl) acetate

(10-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-9-yl) acetate (PubChem CID 657562) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is (10-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-9-yl) acetate.

Molecular Properties

Compound Name(10-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-9-yl) acetate
PubChem CID657562
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name(10-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-9-yl) acetate
SMILESCC(=O)OC1=C(C#N)Cn2ccc3cccc1c32
InChIInChI=1S/C14H10N2O2/c1-9(17)18-14-11(7-15)8-16-6-5-10-3-2-4-12(14)13(10)16/h2-6H,8H2,1H3
InChIKeyFEHRBWAOGBNWOI-UHFFFAOYSA-N
XLogP2.45
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (10-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-9-yl) acetate?
The IUPAC name of (10-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-9-yl) acetate (CID 657562) is (10-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-9-yl) acetate.
What is the SMILES notation for (10-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-9-yl) acetate?
The canonical SMILES for (10-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-9-yl) acetate is CC(=O)OC1=C(C#N)Cn2ccc3cccc1c32.
What is the InChIKey of (10-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-9-yl) acetate?
The InChIKey is FEHRBWAOGBNWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c1-9(17)18-14-11(7-15)8-16-6-5-10-3-2-4-12(14)13(10)16/h2-6H,8H2,1H3.
What are the key properties of (10-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-9-yl) acetate?
(10-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-9-yl) acetate has a molecular weight of 238.25 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-9-yl) acetate is sourced from PubChem (CID 657562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).