CID 18646528

C17H21BNO — CID 18646528

IUPAC—
SMILESOC[C@@H]1CCCN1.[B](c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10B.C5H11NO/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-4-5-2-1-3-6-5/h1-10H;5-7H,1-4H2/t;5-/m.0/s1
InChIKeyUGRCIPUJORVFMZ-ZSCHJXSPSA-N
MW266.17 g/mol
LogP1.07
Rot. Bonds3

About CID 18646528

CID 18646528 (PubChem CID 18646528) has the molecular formula C17H21BNO and a molecular weight of 266.17 g/mol.

Molecular Properties

Compound NameCID 18646528
PubChem CID18646528
Molecular FormulaC17H21BNO
Molecular Weight266.17 g/mol
Exact Mass266.17
IUPAC Name—
SMILESOC[C@@H]1CCCN1.[B](c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10B.C5H11NO/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-4-5-2-1-3-6-5/h1-10H;5-7H,1-4H2/t;5-/m.0/s1
InChIKeyUGRCIPUJORVFMZ-ZSCHJXSPSA-N
XLogP1.07
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 51.07
H-Bond Donors ≤ 52
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 18646528?
The IUPAC name of CID 18646528 (CID 18646528) is not available.
What is the SMILES notation for CID 18646528?
The canonical SMILES for CID 18646528 is OC[C@@H]1CCCN1.[B](c1ccccc1)c1ccccc1.
What is the InChIKey of CID 18646528?
The InChIKey is UGRCIPUJORVFMZ-ZSCHJXSPSA-N. The full InChI is InChI=1S/C12H10B.C5H11NO/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-4-5-2-1-3-6-5/h1-10H;5-7H,1-4H2/t;5-/m.0/s1.
What are the key properties of CID 18646528?
CID 18646528 has a molecular weight of 266.17 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18646528 is sourced from PubChem (CID 18646528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).