CID 156726486

C11H16BN3O — CID 156726486

IUPAC—
SMILES[B]c1nn2c(c1C)C1(CCCNC1)OCC2
InChIInChI=1S/C11H16BN3O/c1-8-9-11(3-2-4-13-7-11)16-6-5-15(9)14-10(8)12/h13H,2-7H2,1H3
InChIKeyHCJWYBBAVIZPKY-UHFFFAOYSA-N
MW217.08 g/mol
LogP-0.41
Rot. Bonds

About CID 156726486

CID 156726486 (PubChem CID 156726486) has the molecular formula C11H16BN3O and a molecular weight of 217.08 g/mol.

Molecular Properties

Compound NameCID 156726486
PubChem CID156726486
Molecular FormulaC11H16BN3O
Molecular Weight217.08 g/mol
Exact Mass217.14
IUPAC Name—
SMILES[B]c1nn2c(c1C)C1(CCCNC1)OCC2
InChIInChI=1S/C11H16BN3O/c1-8-9-11(3-2-4-13-7-11)16-6-5-15(9)14-10(8)12/h13H,2-7H2,1H3
InChIKeyHCJWYBBAVIZPKY-UHFFFAOYSA-N
XLogP-0.41
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.08
LogP ≤ 5-0.41
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 156726486?
The IUPAC name of CID 156726486 (CID 156726486) is not available.
What is the SMILES notation for CID 156726486?
The canonical SMILES for CID 156726486 is [B]c1nn2c(c1C)C1(CCCNC1)OCC2.
What is the InChIKey of CID 156726486?
The InChIKey is HCJWYBBAVIZPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BN3O/c1-8-9-11(3-2-4-13-7-11)16-6-5-15(9)14-10(8)12/h13H,2-7H2,1H3.
What are the key properties of CID 156726486?
CID 156726486 has a molecular weight of 217.08 g/mol, XLogP of -0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156726486 is sourced from PubChem (CID 156726486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).