CID 86754167

C16H20BN2O2 — CID 86754167

IUPAC—
SMILESN#CCc1ccc(OCC2(O)CN3CCC2CC3)cc1.[B]
InChIInChI=1S/C16H20N2O2.B/c17-8-5-13-1-3-15(4-2-13)20-12-16(19)11-18-9-6-14(16)7-10-18;/h1-4,14,19H,5-7,9-12H2;
InChIKeyZZVSQJAIQRUBNY-UHFFFAOYSA-N
MW283.16 g/mol
LogP1.21
Rot. Bonds4

About CID 86754167

CID 86754167 (PubChem CID 86754167) has the molecular formula C16H20BN2O2 and a molecular weight of 283.16 g/mol.

Molecular Properties

Compound NameCID 86754167
PubChem CID86754167
Molecular FormulaC16H20BN2O2
Molecular Weight283.16 g/mol
Exact Mass283.16
IUPAC Name—
SMILESN#CCc1ccc(OCC2(O)CN3CCC2CC3)cc1.[B]
InChIInChI=1S/C16H20N2O2.B/c17-8-5-13-1-3-15(4-2-13)20-12-16(19)11-18-9-6-14(16)7-10-18;/h1-4,14,19H,5-7,9-12H2;
InChIKeyZZVSQJAIQRUBNY-UHFFFAOYSA-N
XLogP1.21
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 CID 86754167?
The IUPAC name of CID 86754167 (CID 86754167) is not available.
What is the SMILES notation for CID 86754167?
The canonical SMILES for CID 86754167 is N#CCc1ccc(OCC2(O)CN3CCC2CC3)cc1.[B].
What is the InChIKey of CID 86754167?
The InChIKey is ZZVSQJAIQRUBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2.B/c17-8-5-13-1-3-15(4-2-13)20-12-16(19)11-18-9-6-14(16)7-10-18;/h1-4,14,19H,5-7,9-12H2;.
What are the key properties of CID 86754167?
CID 86754167 has a molecular weight of 283.16 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86754167 is sourced from PubChem (CID 86754167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).