CID 58442574

C6H12BN2O — CID 58442574

IUPAC—
SMILESO=C[B]NC1CCNCC1
InChIInChI=1S/C6H12BN2O/c10-5-7-9-6-1-3-8-4-2-6/h5-6,8-9H,1-4H2
InChIKeyORUYLLHSPXEFJL-UHFFFAOYSA-N
MW138.99 g/mol
LogP-0.86
Rot. Bonds3

About CID 58442574

CID 58442574 (PubChem CID 58442574) has the molecular formula C6H12BN2O and a molecular weight of 138.99 g/mol.

Molecular Properties

Compound NameCID 58442574
PubChem CID58442574
Molecular FormulaC6H12BN2O
Molecular Weight138.99 g/mol
Exact Mass139.10
IUPAC Name—
SMILESO=C[B]NC1CCNCC1
InChIInChI=1S/C6H12BN2O/c10-5-7-9-6-1-3-8-4-2-6/h5-6,8-9H,1-4H2
InChIKeyORUYLLHSPXEFJL-UHFFFAOYSA-N
XLogP-0.86
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.99
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58442574?
The IUPAC name of CID 58442574 (CID 58442574) is not available.
What is the SMILES notation for CID 58442574?
The canonical SMILES for CID 58442574 is O=C[B]NC1CCNCC1.
What is the InChIKey of CID 58442574?
The InChIKey is ORUYLLHSPXEFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BN2O/c10-5-7-9-6-1-3-8-4-2-6/h5-6,8-9H,1-4H2.
What are the key properties of CID 58442574?
CID 58442574 has a molecular weight of 138.99 g/mol, XLogP of -0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58442574 is sourced from PubChem (CID 58442574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).