CID 169212568

C16H16BN3O2 — CID 169212568

IUPAC—
SMILES[B]c1cc(C(C)=O)c2nc(N3CC4CC4C3)n(C)c(=O)c2c1
InChIInChI=1S/C16H16BN3O2/c1-8(21)12-4-11(17)5-13-14(12)18-16(19(2)15(13)22)20-6-9-3-10(9)7-20/h4-5,9-10H,3,6-7H2,1-2H3
InChIKeyIQYPUASUOZXKRD-UHFFFAOYSA-N
MW293.13 g/mol
LogP0.39
Rot. Bonds2

About CID 169212568

CID 169212568 (PubChem CID 169212568) has the molecular formula C16H16BN3O2 and a molecular weight of 293.13 g/mol.

Molecular Properties

Compound NameCID 169212568
PubChem CID169212568
Molecular FormulaC16H16BN3O2
Molecular Weight293.13 g/mol
Exact Mass293.13
IUPAC Name—
SMILES[B]c1cc(C(C)=O)c2nc(N3CC4CC4C3)n(C)c(=O)c2c1
InChIInChI=1S/C16H16BN3O2/c1-8(21)12-4-11(17)5-13-14(12)18-16(19(2)15(13)22)20-6-9-3-10(9)7-20/h4-5,9-10H,3,6-7H2,1-2H3
InChIKeyIQYPUASUOZXKRD-UHFFFAOYSA-N
XLogP0.39
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.13
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 169212568?
The IUPAC name of CID 169212568 (CID 169212568) is not available.
What is the SMILES notation for CID 169212568?
The canonical SMILES for CID 169212568 is [B]c1cc(C(C)=O)c2nc(N3CC4CC4C3)n(C)c(=O)c2c1.
What is the InChIKey of CID 169212568?
The InChIKey is IQYPUASUOZXKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BN3O2/c1-8(21)12-4-11(17)5-13-14(12)18-16(19(2)15(13)22)20-6-9-3-10(9)7-20/h4-5,9-10H,3,6-7H2,1-2H3.
What are the key properties of CID 169212568?
CID 169212568 has a molecular weight of 293.13 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169212568 is sourced from PubChem (CID 169212568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).