2,11-diazabicyclo[5.4.0]undeca-1,7-dien-3-yne

C9H10N2 — CID 136640509

IUPAC2,11-diazabicyclo[5.4.0]undeca-1,7-dien-3-yne
SMILESC1#CN=C2NCCC=C2CC1
InChIInChI=1S/C9H10N2/c1-2-6-10-9-8(4-1)5-3-7-11-9/h5H,1,3-4,7H2,(H,10,11)
InChIKeyRJVXHFJJAIBMFB-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.06
Rot. Bonds

About 2,11-diazabicyclo[5.4.0]undeca-1,7-dien-3-yne

2,11-diazabicyclo[5.4.0]undeca-1,7-dien-3-yne (PubChem CID 136640509) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 2,11-diazabicyclo[5.4.0]undeca-1,7-dien-3-yne.

Molecular Properties

Compound Name2,11-diazabicyclo[5.4.0]undeca-1,7-dien-3-yne
PubChem CID136640509
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name2,11-diazabicyclo[5.4.0]undeca-1,7-dien-3-yne
SMILESC1#CN=C2NCCC=C2CC1
InChIInChI=1S/C9H10N2/c1-2-6-10-9-8(4-1)5-3-7-11-9/h5H,1,3-4,7H2,(H,10,11)
InChIKeyRJVXHFJJAIBMFB-UHFFFAOYSA-N
XLogP1.06
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,11-diazabicyclo[5.4.0]undeca-1,7-dien-3-yne?
The IUPAC name of 2,11-diazabicyclo[5.4.0]undeca-1,7-dien-3-yne (CID 136640509) is 2,11-diazabicyclo[5.4.0]undeca-1,7-dien-3-yne.
What is the SMILES notation for 2,11-diazabicyclo[5.4.0]undeca-1,7-dien-3-yne?
The canonical SMILES for 2,11-diazabicyclo[5.4.0]undeca-1,7-dien-3-yne is C1#CN=C2NCCC=C2CC1.
What is the InChIKey of 2,11-diazabicyclo[5.4.0]undeca-1,7-dien-3-yne?
The InChIKey is RJVXHFJJAIBMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c1-2-6-10-9-8(4-1)5-3-7-11-9/h5H,1,3-4,7H2,(H,10,11).
What are the key properties of 2,11-diazabicyclo[5.4.0]undeca-1,7-dien-3-yne?
2,11-diazabicyclo[5.4.0]undeca-1,7-dien-3-yne has a molecular weight of 146.19 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-diazabicyclo[5.4.0]undeca-1,7-dien-3-yne is sourced from PubChem (CID 136640509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).