CID 59102655

C10H19BNO2 — CID 59102655

IUPAC—
SMILESCC(C)C(O)C1CCN([B]C=O)CC1
InChIInChI=1S/C10H19BNO2/c1-8(2)10(14)9-3-5-12(6-4-9)11-7-13/h7-10,14H,3-6H2,1-2H3
InChIKeyNUBWMZAIWKBQIN-UHFFFAOYSA-N
MW196.08 g/mol
LogP0.52
Rot. Bonds4

About CID 59102655

CID 59102655 (PubChem CID 59102655) has the molecular formula C10H19BNO2 and a molecular weight of 196.08 g/mol.

Molecular Properties

Compound NameCID 59102655
PubChem CID59102655
Molecular FormulaC10H19BNO2
Molecular Weight196.08 g/mol
Exact Mass196.15
IUPAC Name—
SMILESCC(C)C(O)C1CCN([B]C=O)CC1
InChIInChI=1S/C10H19BNO2/c1-8(2)10(14)9-3-5-12(6-4-9)11-7-13/h7-10,14H,3-6H2,1-2H3
InChIKeyNUBWMZAIWKBQIN-UHFFFAOYSA-N
XLogP0.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.08
LogP ≤ 50.52
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 59102655?
The IUPAC name of CID 59102655 (CID 59102655) is not available.
What is the SMILES notation for CID 59102655?
The canonical SMILES for CID 59102655 is CC(C)C(O)C1CCN([B]C=O)CC1.
What is the InChIKey of CID 59102655?
The InChIKey is NUBWMZAIWKBQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BNO2/c1-8(2)10(14)9-3-5-12(6-4-9)11-7-13/h7-10,14H,3-6H2,1-2H3.
What are the key properties of CID 59102655?
CID 59102655 has a molecular weight of 196.08 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59102655 is sourced from PubChem (CID 59102655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).