CID 168921430

C16H24BN2O2 — CID 168921430

IUPAC—
SMILESC/N=C/C=C(\N)c1cccc([B]OC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C16H24BN2O2/c1-15(2,20)16(3,4)21-17-13-8-6-7-12(11-13)14(18)9-10-19-5/h6-11,20H,18H2,1-5H3/b14-9-,19-10+
InChIKeyACBPPJOQXFFHKI-BUBCDMBBSA-N
MW287.19 g/mol
LogP1.50
Rot. Bonds6

About CID 168921430

CID 168921430 (PubChem CID 168921430) has the molecular formula C16H24BN2O2 and a molecular weight of 287.19 g/mol.

Molecular Properties

Compound NameCID 168921430
PubChem CID168921430
Molecular FormulaC16H24BN2O2
Molecular Weight287.19 g/mol
Exact Mass287.19
IUPAC Name—
SMILESC/N=C/C=C(\N)c1cccc([B]OC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C16H24BN2O2/c1-15(2,20)16(3,4)21-17-13-8-6-7-12(11-13)14(18)9-10-19-5/h6-11,20H,18H2,1-5H3/b14-9-,19-10+
InChIKeyACBPPJOQXFFHKI-BUBCDMBBSA-N
XLogP1.50
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 168921430?
The IUPAC name of CID 168921430 (CID 168921430) is not available.
What is the SMILES notation for CID 168921430?
The canonical SMILES for CID 168921430 is C/N=C/C=C(\N)c1cccc([B]OC(C)(C)C(C)(C)O)c1.
What is the InChIKey of CID 168921430?
The InChIKey is ACBPPJOQXFFHKI-BUBCDMBBSA-N. The full InChI is InChI=1S/C16H24BN2O2/c1-15(2,20)16(3,4)21-17-13-8-6-7-12(11-13)14(18)9-10-19-5/h6-11,20H,18H2,1-5H3/b14-9-,19-10+.
What are the key properties of CID 168921430?
CID 168921430 has a molecular weight of 287.19 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168921430 is sourced from PubChem (CID 168921430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).