2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile

C11H11ClN4O2 — CID 90448705

IUPAC2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile
SMILESN#CCc1nc(Cl)nc2c1OCC1COCCN21
InChIInChI=1S/C11H11ClN4O2/c12-11-14-8(1-2-13)9-10(15-11)16-3-4-17-5-7(16)6-18-9/h7H,1,3-6H2
InChIKeyIFJFORCUDACJAX-UHFFFAOYSA-N
MW266.69 g/mol
LogP0.79
Rot. Bonds1

About 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile

2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile (PubChem CID 90448705) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile
PubChem CID90448705
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile
SMILESN#CCc1nc(Cl)nc2c1OCC1COCCN21
InChIInChI=1S/C11H11ClN4O2/c12-11-14-8(1-2-13)9-10(15-11)16-3-4-17-5-7(16)6-18-9/h7H,1,3-6H2
InChIKeyIFJFORCUDACJAX-UHFFFAOYSA-N
XLogP0.79
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile?
The IUPAC name of 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile (CID 90448705) is 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile.
What is the SMILES notation for 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile?
The canonical SMILES for 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile is N#CCc1nc(Cl)nc2c1OCC1COCCN21.
What is the InChIKey of 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile?
The InChIKey is IFJFORCUDACJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c12-11-14-8(1-2-13)9-10(15-11)16-3-4-17-5-7(16)6-18-9/h7H,1,3-6H2.
What are the key properties of 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile?
2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile has a molecular weight of 266.69 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)acetonitrile is sourced from PubChem (CID 90448705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).