2,4,5-trimethyl-1,3-diazabicyclo[4.2.0]octa-2,5-diene

C9H14N2 — CID 126757027

IUPAC2,4,5-trimethyl-1,3-diazabicyclo[4.2.0]octa-2,5-diene
SMILESCC1=NC(C)C(C)=C2CCN12
InChIInChI=1S/C9H14N2/c1-6-7(2)10-8(3)11-5-4-9(6)11/h7H,4-5H2,1-3H3
InChIKeyJRRPXACPLLGDHS-UHFFFAOYSA-N
MW150.22 g/mol
LogP1.79
Rot. Bonds

About 2,4,5-trimethyl-1,3-diazabicyclo[4.2.0]octa-2,5-diene

2,4,5-trimethyl-1,3-diazabicyclo[4.2.0]octa-2,5-diene (PubChem CID 126757027) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 2,4,5-trimethyl-1,3-diazabicyclo[4.2.0]octa-2,5-diene.

Molecular Properties

Compound Name2,4,5-trimethyl-1,3-diazabicyclo[4.2.0]octa-2,5-diene
PubChem CID126757027
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name2,4,5-trimethyl-1,3-diazabicyclo[4.2.0]octa-2,5-diene
SMILESCC1=NC(C)C(C)=C2CCN12
InChIInChI=1S/C9H14N2/c1-6-7(2)10-8(3)11-5-4-9(6)11/h7H,4-5H2,1-3H3
InChIKeyJRRPXACPLLGDHS-UHFFFAOYSA-N
XLogP1.79
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-1,3-diazabicyclo[4.2.0]octa-2,5-diene?
The IUPAC name of 2,4,5-trimethyl-1,3-diazabicyclo[4.2.0]octa-2,5-diene (CID 126757027) is 2,4,5-trimethyl-1,3-diazabicyclo[4.2.0]octa-2,5-diene.
What is the SMILES notation for 2,4,5-trimethyl-1,3-diazabicyclo[4.2.0]octa-2,5-diene?
The canonical SMILES for 2,4,5-trimethyl-1,3-diazabicyclo[4.2.0]octa-2,5-diene is CC1=NC(C)C(C)=C2CCN12.
What is the InChIKey of 2,4,5-trimethyl-1,3-diazabicyclo[4.2.0]octa-2,5-diene?
The InChIKey is JRRPXACPLLGDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-6-7(2)10-8(3)11-5-4-9(6)11/h7H,4-5H2,1-3H3.
What are the key properties of 2,4,5-trimethyl-1,3-diazabicyclo[4.2.0]octa-2,5-diene?
2,4,5-trimethyl-1,3-diazabicyclo[4.2.0]octa-2,5-diene has a molecular weight of 150.22 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-1,3-diazabicyclo[4.2.0]octa-2,5-diene is sourced from PubChem (CID 126757027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).