CID 58530014

C6H12BN2O — CID 58530014

IUPAC—
SMILESNC1CCCN([B]C=O)C1
InChIInChI=1S/C6H12BN2O/c8-6-2-1-3-9(4-6)7-5-10/h5-6H,1-4,8H2
InChIKeyHYLHMUOGCMZOTQ-UHFFFAOYSA-N
MW138.99 g/mol
LogP-0.78
Rot. Bonds2

About CID 58530014

CID 58530014 (PubChem CID 58530014) has the molecular formula C6H12BN2O and a molecular weight of 138.99 g/mol.

Molecular Properties

Compound NameCID 58530014
PubChem CID58530014
Molecular FormulaC6H12BN2O
Molecular Weight138.99 g/mol
Exact Mass139.10
IUPAC Name—
SMILESNC1CCCN([B]C=O)C1
InChIInChI=1S/C6H12BN2O/c8-6-2-1-3-9(4-6)7-5-10/h5-6H,1-4,8H2
InChIKeyHYLHMUOGCMZOTQ-UHFFFAOYSA-N
XLogP-0.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.99
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 58530014 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 58530014?
The IUPAC name of CID 58530014 (CID 58530014) is not available.
What is the SMILES notation for CID 58530014?
The canonical SMILES for CID 58530014 is NC1CCCN([B]C=O)C1.
What is the InChIKey of CID 58530014?
The InChIKey is HYLHMUOGCMZOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BN2O/c8-6-2-1-3-9(4-6)7-5-10/h5-6H,1-4,8H2.
What are the key properties of CID 58530014?
CID 58530014 has a molecular weight of 138.99 g/mol, XLogP of -0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58530014 is sourced from PubChem (CID 58530014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).