1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene

C9H9BN2 — CID 67099831

IUPAC1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene
SMILESB1=CCN2Cn3cccc3C=C12
InChIInChI=1S/C9H9BN2/c1-2-8-6-9-10-3-5-12(9)7-11(8)4-1/h1-4,6H,5,7H2
InChIKeyCTQCEHLXTQTUDY-UHFFFAOYSA-N
MW156.00 g/mol
LogP0.58
Rot. Bonds

About 1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene

1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene (PubChem CID 67099831) has the molecular formula C9H9BN2 and a molecular weight of 156.00 g/mol. Its IUPAC name is 1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene.

Molecular Properties

Compound Name1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene
PubChem CID67099831
Molecular FormulaC9H9BN2
Molecular Weight156.00 g/mol
Exact Mass156.09
IUPAC Name1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene
SMILESB1=CCN2Cn3cccc3C=C12
InChIInChI=1S/C9H9BN2/c1-2-8-6-9-10-3-5-12(9)7-11(8)4-1/h1-4,6H,5,7H2
InChIKeyCTQCEHLXTQTUDY-UHFFFAOYSA-N
XLogP0.58
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.00
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene?
The IUPAC name of 1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene (CID 67099831) is 1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene.
What is the SMILES notation for 1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene?
The canonical SMILES for 1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene is B1=CCN2Cn3cccc3C=C12.
What is the InChIKey of 1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene?
The InChIKey is CTQCEHLXTQTUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BN2/c1-2-8-6-9-10-3-5-12(9)7-11(8)4-1/h1-4,6H,5,7H2.
What are the key properties of 1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene?
1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene has a molecular weight of 156.00 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene is sourced from PubChem (CID 67099831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).