4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile

C18H18N4O2 — CID 118686399

IUPAC4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile
SMILESN#Cc1ccc(CCOc2cc3n(c(=O)n2)CC2CCCN32)cc1
InChIInChI=1S/C18H18N4O2/c19-11-14-5-3-13(4-6-14)7-9-24-16-10-17-21-8-1-2-15(21)12-22(17)18(23)20-16/h3-6,10,15H,1-2,7-9,12H2
InChIKeyNXBNHRRXZIFKIM-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.72
Rot. Bonds4

About 4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile

4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile (PubChem CID 118686399) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile
PubChem CID118686399
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile
SMILESN#Cc1ccc(CCOc2cc3n(c(=O)n2)CC2CCCN32)cc1
InChIInChI=1S/C18H18N4O2/c19-11-14-5-3-13(4-6-14)7-9-24-16-10-17-21-8-1-2-15(21)12-22(17)18(23)20-16/h3-6,10,15H,1-2,7-9,12H2
InChIKeyNXBNHRRXZIFKIM-UHFFFAOYSA-N
XLogP1.72
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile?
The IUPAC name of 4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile (CID 118686399) is 4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile is N#Cc1ccc(CCOc2cc3n(c(=O)n2)CC2CCCN32)cc1.
What is the InChIKey of 4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile?
The InChIKey is NXBNHRRXZIFKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c19-11-14-5-3-13(4-6-14)7-9-24-16-10-17-21-8-1-2-15(21)12-22(17)18(23)20-16/h3-6,10,15H,1-2,7-9,12H2.
What are the key properties of 4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile?
4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile has a molecular weight of 322.37 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile is sourced from PubChem (CID 118686399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).