6-buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane

C10H16N2 — CID 168983155

IUPAC6-buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane
SMILESC=CC(=C)N1C2CC1CN(C)C2
InChIInChI=1S/C10H16N2/c1-4-8(2)12-9-5-10(12)7-11(3)6-9/h4,9-10H,1-2,5-7H2,3H3
InChIKeyLYTLQSSZMDOQOX-UHFFFAOYSA-N
MW164.25 g/mol
LogP1.07
Rot. Bonds2

About 6-buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane

6-buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 168983155) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 6-buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID168983155
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name6-buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane
SMILESC=CC(=C)N1C2CC1CN(C)C2
InChIInChI=1S/C10H16N2/c1-4-8(2)12-9-5-10(12)7-11(3)6-9/h4,9-10H,1-2,5-7H2,3H3
InChIKeyLYTLQSSZMDOQOX-UHFFFAOYSA-N
XLogP1.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane (CID 168983155) is 6-buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane is C=CC(=C)N1C2CC1CN(C)C2.
What is the InChIKey of 6-buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is LYTLQSSZMDOQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2/c1-4-8(2)12-9-5-10(12)7-11(3)6-9/h4,9-10H,1-2,5-7H2,3H3.
What are the key properties of 6-buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane?
6-buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 164.25 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 168983155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).