1,3-azaborocine

C6H6BN — CID 91326779

IUPAC1,3-azaborocine
SMILESB1=C\N=C/C=CC=C/1
InChIInChI=1S/C6H6BN/c1-2-4-7-6-8-5-3-1/h1-6H/b2-1?,3-1?,4-2?,5-3?,8-5-,8-6-
InChIKeyWOBPVZQAAROQOD-MQZXUCOSSA-N
MW102.93 g/mol
LogP0.60
Rot. Bonds

About 1,3-azaborocine

1,3-azaborocine (PubChem CID 91326779) has the molecular formula C6H6BN and a molecular weight of 102.93 g/mol. Its IUPAC name is 1,3-azaborocine.

Molecular Properties

Compound Name1,3-azaborocine
PubChem CID91326779
Molecular FormulaC6H6BN
Molecular Weight102.93 g/mol
Exact Mass103.06
IUPAC Name1,3-azaborocine
SMILESB1=C\N=C/C=CC=C/1
InChIInChI=1S/C6H6BN/c1-2-4-7-6-8-5-3-1/h1-6H/b2-1?,3-1?,4-2?,5-3?,8-5-,8-6-
InChIKeyWOBPVZQAAROQOD-MQZXUCOSSA-N
XLogP0.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.93
LogP ≤ 50.60
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 1,3-azaborocine?
The IUPAC name of 1,3-azaborocine (CID 91326779) is 1,3-azaborocine.
What is the SMILES notation for 1,3-azaborocine?
The canonical SMILES for 1,3-azaborocine is B1=C\N=C/C=CC=C/1.
What is the InChIKey of 1,3-azaborocine?
The InChIKey is WOBPVZQAAROQOD-MQZXUCOSSA-N. The full InChI is InChI=1S/C6H6BN/c1-2-4-7-6-8-5-3-1/h1-6H/b2-1?,3-1?,4-2?,5-3?,8-5-,8-6-.
What are the key properties of 1,3-azaborocine?
1,3-azaborocine has a molecular weight of 102.93 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-azaborocine is sourced from PubChem (CID 91326779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).