3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione

C11H6N2O3 — CID 18458600

IUPAC3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione
SMILESO=c1c(-c2ccccc2)cn2c(=O)n1c2=O
InChIInChI=1S/C11H6N2O3/c14-9-8(7-4-2-1-3-5-7)6-12-10(15)13(9)11(12)16/h1-6H
InChIKeyWQTRKGOCJYCRNC-UHFFFAOYSA-N
MW214.18 g/mol
LogP-0.34
Rot. Bonds1

About 3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione

3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione (PubChem CID 18458600) has the molecular formula C11H6N2O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is 3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione.

Molecular Properties

Compound Name3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione
PubChem CID18458600
Molecular FormulaC11H6N2O3
Molecular Weight214.18 g/mol
Exact Mass214.04
IUPAC Name3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione
SMILESO=c1c(-c2ccccc2)cn2c(=O)n1c2=O
InChIInChI=1S/C11H6N2O3/c14-9-8(7-4-2-1-3-5-7)6-12-10(15)13(9)11(12)16/h1-6H
InChIKeyWQTRKGOCJYCRNC-UHFFFAOYSA-N
XLogP-0.34
TPSA60.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione?
The IUPAC name of 3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione (CID 18458600) is 3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione.
What is the SMILES notation for 3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione?
The canonical SMILES for 3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione is O=c1c(-c2ccccc2)cn2c(=O)n1c2=O.
What is the InChIKey of 3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione?
The InChIKey is WQTRKGOCJYCRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O3/c14-9-8(7-4-2-1-3-5-7)6-12-10(15)13(9)11(12)16/h1-6H.
What are the key properties of 3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione?
3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione has a molecular weight of 214.18 g/mol, XLogP of -0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,5-diazabicyclo[3.1.1]hept-3-ene-2,6,7-trione is sourced from PubChem (CID 18458600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).