2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)acetonitrile

C13H13N3O — CID 53308978

IUPAC2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)acetonitrile
SMILESCCc1nn2ccc3c(c2c1CC#N)CCO3
InChIInChI=1S/C13H13N3O/c1-2-11-9(3-6-14)13-10-5-8-17-12(10)4-7-16(13)15-11/h4,7H,2-3,5,8H2,1H3
InChIKeyXDRQSPVIZOZVIW-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.90
Rot. Bonds2

About 2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)acetonitrile

2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)acetonitrile (PubChem CID 53308978) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)acetonitrile
PubChem CID53308978
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)acetonitrile
SMILESCCc1nn2ccc3c(c2c1CC#N)CCO3
InChIInChI=1S/C13H13N3O/c1-2-11-9(3-6-14)13-10-5-8-17-12(10)4-7-16(13)15-11/h4,7H,2-3,5,8H2,1H3
InChIKeyXDRQSPVIZOZVIW-UHFFFAOYSA-N
XLogP1.90
TPSA50.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)acetonitrile?
The IUPAC name of 2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)acetonitrile (CID 53308978) is 2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)acetonitrile.
What is the SMILES notation for 2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)acetonitrile?
The canonical SMILES for 2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)acetonitrile is CCc1nn2ccc3c(c2c1CC#N)CCO3.
What is the InChIKey of 2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)acetonitrile?
The InChIKey is XDRQSPVIZOZVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-2-11-9(3-6-14)13-10-5-8-17-12(10)4-7-16(13)15-11/h4,7H,2-3,5,8H2,1H3.
What are the key properties of 2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)acetonitrile?
2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)acetonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)acetonitrile is sourced from PubChem (CID 53308978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).