2,6-dimethyl-6H-1,3,5-diazaborepine

C6H9BN2 — CID 142878469

IUPAC2,6-dimethyl-6H-1,3,5-diazaborepine
SMILESCC1=NC=BC(C)C=N1
InChIInChI=1S/C6H9BN2/c1-5-3-8-6(2)9-4-7-5/h3-5H,1-2H3
InChIKeyWOFJTLVPCYQLPW-UHFFFAOYSA-N
MW119.96 g/mol
LogP0.76
Rot. Bonds

About 2,6-dimethyl-6H-1,3,5-diazaborepine

2,6-dimethyl-6H-1,3,5-diazaborepine (PubChem CID 142878469) has the molecular formula C6H9BN2 and a molecular weight of 119.96 g/mol. Its IUPAC name is 2,6-dimethyl-6H-1,3,5-diazaborepine.

Molecular Properties

Compound Name2,6-dimethyl-6H-1,3,5-diazaborepine
PubChem CID142878469
Molecular FormulaC6H9BN2
Molecular Weight119.96 g/mol
Exact Mass120.09
IUPAC Name2,6-dimethyl-6H-1,3,5-diazaborepine
SMILESCC1=NC=BC(C)C=N1
InChIInChI=1S/C6H9BN2/c1-5-3-8-6(2)9-4-7-5/h3-5H,1-2H3
InChIKeyWOFJTLVPCYQLPW-UHFFFAOYSA-N
XLogP0.76
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.96
LogP ≤ 50.76
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 2,6-dimethyl-6H-1,3,5-diazaborepine?
The IUPAC name of 2,6-dimethyl-6H-1,3,5-diazaborepine (CID 142878469) is 2,6-dimethyl-6H-1,3,5-diazaborepine.
What is the SMILES notation for 2,6-dimethyl-6H-1,3,5-diazaborepine?
The canonical SMILES for 2,6-dimethyl-6H-1,3,5-diazaborepine is CC1=NC=BC(C)C=N1.
What is the InChIKey of 2,6-dimethyl-6H-1,3,5-diazaborepine?
The InChIKey is WOFJTLVPCYQLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BN2/c1-5-3-8-6(2)9-4-7-5/h3-5H,1-2H3.
What are the key properties of 2,6-dimethyl-6H-1,3,5-diazaborepine?
2,6-dimethyl-6H-1,3,5-diazaborepine has a molecular weight of 119.96 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6H-1,3,5-diazaborepine is sourced from PubChem (CID 142878469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).