CID 70819125

C15H19BNO2 — CID 70819125

IUPAC—
SMILESC[C@@H]1CCCN1CCc1cc2cc([B]O)ccc2o1
InChIInChI=1S/C15H19BNO2/c1-11-3-2-7-17(11)8-6-14-10-12-9-13(16-18)4-5-15(12)19-14/h4-5,9-11,18H,2-3,6-8H2,1H3/t11-/m1/s1
InChIKeyGSBJKGKWAFWNFJ-LLVKDONJSA-N
MW256.13 g/mol
LogP1.70
Rot. Bonds4

About CID 70819125

CID 70819125 (PubChem CID 70819125) has the molecular formula C15H19BNO2 and a molecular weight of 256.13 g/mol.

Molecular Properties

Compound NameCID 70819125
PubChem CID70819125
Molecular FormulaC15H19BNO2
Molecular Weight256.13 g/mol
Exact Mass256.15
IUPAC Name—
SMILESC[C@@H]1CCCN1CCc1cc2cc([B]O)ccc2o1
InChIInChI=1S/C15H19BNO2/c1-11-3-2-7-17(11)8-6-14-10-12-9-13(16-18)4-5-15(12)19-14/h4-5,9-11,18H,2-3,6-8H2,1H3/t11-/m1/s1
InChIKeyGSBJKGKWAFWNFJ-LLVKDONJSA-N
XLogP1.70
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 70819125?
The IUPAC name of CID 70819125 (CID 70819125) is not available.
What is the SMILES notation for CID 70819125?
The canonical SMILES for CID 70819125 is C[C@@H]1CCCN1CCc1cc2cc([B]O)ccc2o1.
What is the InChIKey of CID 70819125?
The InChIKey is GSBJKGKWAFWNFJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19BNO2/c1-11-3-2-7-17(11)8-6-14-10-12-9-13(16-18)4-5-15(12)19-14/h4-5,9-11,18H,2-3,6-8H2,1H3/t11-/m1/s1.
What are the key properties of CID 70819125?
CID 70819125 has a molecular weight of 256.13 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70819125 is sourced from PubChem (CID 70819125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).