3-but-3-enyl-1,4-azaborinine

C8H10BN — CID 69292568

IUPAC3-but-3-enyl-1,4-azaborinine
SMILESC=CCCc1bccnc1
InChIInChI=1S/C8H10BN/c1-2-3-4-8-7-10-6-5-9-8/h2,5-7H,1,3-4H2
InChIKeyYPHPPIQPWUHFTN-UHFFFAOYSA-N
MW130.99 g/mol
LogP1.54
Rot. Bonds3

About 3-but-3-enyl-1,4-azaborinine

3-but-3-enyl-1,4-azaborinine (PubChem CID 69292568) has the molecular formula C8H10BN and a molecular weight of 130.99 g/mol. Its IUPAC name is 3-but-3-enyl-1,4-azaborinine.

Molecular Properties

Compound Name3-but-3-enyl-1,4-azaborinine
PubChem CID69292568
Molecular FormulaC8H10BN
Molecular Weight130.99 g/mol
Exact Mass131.09
IUPAC Name3-but-3-enyl-1,4-azaborinine
SMILESC=CCCc1bccnc1
InChIInChI=1S/C8H10BN/c1-2-3-4-8-7-10-6-5-9-8/h2,5-7H,1,3-4H2
InChIKeyYPHPPIQPWUHFTN-UHFFFAOYSA-N
XLogP1.54
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.99
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-1,4-azaborinine?
The IUPAC name of 3-but-3-enyl-1,4-azaborinine (CID 69292568) is 3-but-3-enyl-1,4-azaborinine.
What is the SMILES notation for 3-but-3-enyl-1,4-azaborinine?
The canonical SMILES for 3-but-3-enyl-1,4-azaborinine is C=CCCc1bccnc1.
What is the InChIKey of 3-but-3-enyl-1,4-azaborinine?
The InChIKey is YPHPPIQPWUHFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BN/c1-2-3-4-8-7-10-6-5-9-8/h2,5-7H,1,3-4H2.
What are the key properties of 3-but-3-enyl-1,4-azaborinine?
3-but-3-enyl-1,4-azaborinine has a molecular weight of 130.99 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-1,4-azaborinine is sourced from PubChem (CID 69292568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).