1,3-Dimethyl-1,3,2-diazaboracyclohexane

C5H12BN2 — CID 12634797

IUPAC—
SMILESCN1[B]N(C)CCC1
InChIInChI=1S/C5H12BN2/c1-7-4-3-5-8(2)6-7/h3-5H2,1-2H3
InChIKeySMBYCQQMOPKIDT-UHFFFAOYSA-N
MW110.98 g/mol
LogP-0.21
Rot. Bonds

About 1,3-Dimethyl-1,3,2-diazaboracyclohexane

1,3-Dimethyl-1,3,2-diazaboracyclohexane (PubChem CID 12634797) has the molecular formula C5H12BN2 and a molecular weight of 110.98 g/mol.

Molecular Properties

Compound Name1,3-Dimethyl-1,3,2-diazaboracyclohexane
PubChem CID12634797
Molecular FormulaC5H12BN2
Molecular Weight110.98 g/mol
Exact Mass111.11
IUPAC Name—
SMILESCN1[B]N(C)CCC1
InChIInChI=1S/C5H12BN2/c1-7-4-3-5-8(2)6-7/h3-5H2,1-2H3
InChIKeySMBYCQQMOPKIDT-UHFFFAOYSA-N
XLogP-0.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.98
LogP ≤ 5-0.21
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 1,3-Dimethyl-1,3,2-diazaboracyclohexane?
The IUPAC name of 1,3-Dimethyl-1,3,2-diazaboracyclohexane (CID 12634797) is not available.
What is the SMILES notation for 1,3-Dimethyl-1,3,2-diazaboracyclohexane?
The canonical SMILES for 1,3-Dimethyl-1,3,2-diazaboracyclohexane is CN1[B]N(C)CCC1.
What is the InChIKey of 1,3-Dimethyl-1,3,2-diazaboracyclohexane?
The InChIKey is SMBYCQQMOPKIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BN2/c1-7-4-3-5-8(2)6-7/h3-5H2,1-2H3.
What are the key properties of 1,3-Dimethyl-1,3,2-diazaboracyclohexane?
1,3-Dimethyl-1,3,2-diazaboracyclohexane has a molecular weight of 110.98 g/mol, XLogP of -0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-Dimethyl-1,3,2-diazaboracyclohexane is sourced from PubChem (CID 12634797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).