CID 140885489

C11H15BN2O2+ — CID 140885489

IUPAC—
SMILESCN1CCC[C@H]1c1ccc[n+]([B]C(=O)O)c1
InChIInChI=1S/C11H15BN2O2/c1-13-6-3-5-10(13)9-4-2-7-14(8-9)12-11(15)16/h2,4,7-8,10H,3,5-6H2,1H3,(H,15,16)/q+1/t10-/m0/s1
InChIKeySCLIIPBNXSFOIS-JTQLQIEISA-N
MW218.07 g/mol
LogP0.89
Rot. Bonds3

About CID 140885489

CID 140885489 (PubChem CID 140885489) has the molecular formula C11H15BN2O2+ and a molecular weight of 218.07 g/mol.

Molecular Properties

Compound NameCID 140885489
PubChem CID140885489
Molecular FormulaC11H15BN2O2+
Molecular Weight218.07 g/mol
Exact Mass218.12
IUPAC Name—
SMILESCN1CCC[C@H]1c1ccc[n+]([B]C(=O)O)c1
InChIInChI=1S/C11H15BN2O2/c1-13-6-3-5-10(13)9-4-2-7-14(8-9)12-11(15)16/h2,4,7-8,10H,3,5-6H2,1H3,(H,15,16)/q+1/t10-/m0/s1
InChIKeySCLIIPBNXSFOIS-JTQLQIEISA-N
XLogP0.89
TPSA44.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.07
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 140885489?
The IUPAC name of CID 140885489 (CID 140885489) is not available.
What is the SMILES notation for CID 140885489?
The canonical SMILES for CID 140885489 is CN1CCC[C@H]1c1ccc[n+]([B]C(=O)O)c1.
What is the InChIKey of CID 140885489?
The InChIKey is SCLIIPBNXSFOIS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15BN2O2/c1-13-6-3-5-10(13)9-4-2-7-14(8-9)12-11(15)16/h2,4,7-8,10H,3,5-6H2,1H3,(H,15,16)/q+1/t10-/m0/s1.
What are the key properties of CID 140885489?
CID 140885489 has a molecular weight of 218.07 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140885489 is sourced from PubChem (CID 140885489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).