2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile

C14H13N3O — CID 121210378

IUPAC2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile
SMILESN#CC(N)c1cc2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C14H13N3O/c15-8-12(16)11-7-10-4-1-3-9-5-2-6-17(13(9)10)14(11)18/h1,3-4,7,12H,2,5-6,16H2
InChIKeyMRKMBHQGZFUWEF-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.47
Rot. Bonds1

About 2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile

2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile (PubChem CID 121210378) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile.

Molecular Properties

Compound Name2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile
PubChem CID121210378
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile
SMILESN#CC(N)c1cc2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C14H13N3O/c15-8-12(16)11-7-10-4-1-3-9-5-2-6-17(13(9)10)14(11)18/h1,3-4,7,12H,2,5-6,16H2
InChIKeyMRKMBHQGZFUWEF-UHFFFAOYSA-N
XLogP1.47
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile?
The IUPAC name of 2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile (CID 121210378) is 2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile.
What is the SMILES notation for 2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile?
The canonical SMILES for 2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile is N#CC(N)c1cc2cccc3c2n(c1=O)CCC3.
What is the InChIKey of 2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile?
The InChIKey is MRKMBHQGZFUWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c15-8-12(16)11-7-10-4-1-3-9-5-2-6-17(13(9)10)14(11)18/h1,3-4,7,12H,2,5-6,16H2.
What are the key properties of 2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile?
2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile has a molecular weight of 239.28 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)acetonitrile is sourced from PubChem (CID 121210378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).