3-prop-2-ynyl-3,9-diazabicyclo[4.2.1]nonane

C10H16N2 — CID 115314407

IUPAC3-prop-2-ynyl-3,9-diazabicyclo[4.2.1]nonane
SMILESC#CCN1CCC2CCC(C1)N2
InChIInChI=1S/C10H16N2/c1-2-6-12-7-5-9-3-4-10(8-12)11-9/h1,9-11H,3-8H2
InChIKeyKRESSLSKLKMPRX-UHFFFAOYSA-N
MW164.25 g/mol
LogP0.45
Rot. Bonds1

About 3-prop-2-ynyl-3,9-diazabicyclo[4.2.1]nonane

3-prop-2-ynyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 115314407) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 3-prop-2-ynyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-prop-2-ynyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID115314407
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name3-prop-2-ynyl-3,9-diazabicyclo[4.2.1]nonane
SMILESC#CCN1CCC2CCC(C1)N2
InChIInChI=1S/C10H16N2/c1-2-6-12-7-5-9-3-4-10(8-12)11-9/h1,9-11H,3-8H2
InChIKeyKRESSLSKLKMPRX-UHFFFAOYSA-N
XLogP0.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 50.45
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 3-prop-2-ynyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-prop-2-ynyl-3,9-diazabicyclo[4.2.1]nonane (CID 115314407) is 3-prop-2-ynyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-prop-2-ynyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-prop-2-ynyl-3,9-diazabicyclo[4.2.1]nonane is C#CCN1CCC2CCC(C1)N2.
What is the InChIKey of 3-prop-2-ynyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is KRESSLSKLKMPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2/c1-2-6-12-7-5-9-3-4-10(8-12)11-9/h1,9-11H,3-8H2.
What are the key properties of 3-prop-2-ynyl-3,9-diazabicyclo[4.2.1]nonane?
3-prop-2-ynyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 164.25 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 115314407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).