3,5-dimethyl-1,3-azaborole

C5H8BN — CID 174146299

IUPAC3,5-dimethyl-1,3-azaborole
SMILESCB1C=NC(C)=C1
InChIInChI=1S/C5H8BN/c1-5-3-6(2)4-7-5/h3-4H,1-2H3
InChIKeyYCTSNGHFJJLQDV-UHFFFAOYSA-N
MW92.94 g/mol
LogP1.18
Rot. Bonds

About 3,5-dimethyl-1,3-azaborole

3,5-dimethyl-1,3-azaborole (PubChem CID 174146299) has the molecular formula C5H8BN and a molecular weight of 92.94 g/mol. Its IUPAC name is 3,5-dimethyl-1,3-azaborole.

Molecular Properties

Compound Name3,5-dimethyl-1,3-azaborole
PubChem CID174146299
Molecular FormulaC5H8BN
Molecular Weight92.94 g/mol
Exact Mass93.07
IUPAC Name3,5-dimethyl-1,3-azaborole
SMILESCB1C=NC(C)=C1
InChIInChI=1S/C5H8BN/c1-5-3-6(2)4-7-5/h3-4H,1-2H3
InChIKeyYCTSNGHFJJLQDV-UHFFFAOYSA-N
XLogP1.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.94
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,5-dimethyl-1,3-azaborole?
The IUPAC name of 3,5-dimethyl-1,3-azaborole (CID 174146299) is 3,5-dimethyl-1,3-azaborole.
What is the SMILES notation for 3,5-dimethyl-1,3-azaborole?
The canonical SMILES for 3,5-dimethyl-1,3-azaborole is CB1C=NC(C)=C1.
What is the InChIKey of 3,5-dimethyl-1,3-azaborole?
The InChIKey is YCTSNGHFJJLQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BN/c1-5-3-6(2)4-7-5/h3-4H,1-2H3.
What are the key properties of 3,5-dimethyl-1,3-azaborole?
3,5-dimethyl-1,3-azaborole has a molecular weight of 92.94 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,3-azaborole is sourced from PubChem (CID 174146299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).