CID 58530100

C8H15BNO2 — CID 58530100

IUPAC—
SMILESCC1(CO)CCN([B]C=O)CC1
InChIInChI=1S/C8H15BNO2/c1-8(6-11)2-4-10(5-3-8)9-7-12/h7,11H,2-6H2,1H3
InChIKeyDFRZAAXDVGLLGW-UHFFFAOYSA-N
MW168.03 g/mol
LogP-0.11
Rot. Bonds3

About CID 58530100

CID 58530100 (PubChem CID 58530100) has the molecular formula C8H15BNO2 and a molecular weight of 168.03 g/mol.

Molecular Properties

Compound NameCID 58530100
PubChem CID58530100
Molecular FormulaC8H15BNO2
Molecular Weight168.03 g/mol
Exact Mass168.12
IUPAC Name—
SMILESCC1(CO)CCN([B]C=O)CC1
InChIInChI=1S/C8H15BNO2/c1-8(6-11)2-4-10(5-3-8)9-7-12/h7,11H,2-6H2,1H3
InChIKeyDFRZAAXDVGLLGW-UHFFFAOYSA-N
XLogP-0.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.03
LogP ≤ 5-0.11
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 58530100 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 58530100?
The IUPAC name of CID 58530100 (CID 58530100) is not available.
What is the SMILES notation for CID 58530100?
The canonical SMILES for CID 58530100 is CC1(CO)CCN([B]C=O)CC1.
What is the InChIKey of CID 58530100?
The InChIKey is DFRZAAXDVGLLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BNO2/c1-8(6-11)2-4-10(5-3-8)9-7-12/h7,11H,2-6H2,1H3.
What are the key properties of CID 58530100?
CID 58530100 has a molecular weight of 168.03 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58530100 is sourced from PubChem (CID 58530100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).