CID 89225225

C20H21BN2O2 — CID 89225225

IUPAC—
SMILES[B]c1ccc2c(c1)c(=O)n(-c1ccc(OC)cc1)n2C1CCCCC1
InChIInChI=1S/C20H21BN2O2/c1-25-17-10-8-16(9-11-17)23-20(24)18-13-14(21)7-12-19(18)22(23)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3
InChIKeyTYGXNDPMOAZSKT-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.10
Rot. Bonds3

About CID 89225225

CID 89225225 (PubChem CID 89225225) has the molecular formula C20H21BN2O2 and a molecular weight of 332.21 g/mol.

Molecular Properties

Compound NameCID 89225225
PubChem CID89225225
Molecular FormulaC20H21BN2O2
Molecular Weight332.21 g/mol
Exact Mass332.17
IUPAC Name—
SMILES[B]c1ccc2c(c1)c(=O)n(-c1ccc(OC)cc1)n2C1CCCCC1
InChIInChI=1S/C20H21BN2O2/c1-25-17-10-8-16(9-11-17)23-20(24)18-13-14(21)7-12-19(18)22(23)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3
InChIKeyTYGXNDPMOAZSKT-UHFFFAOYSA-N
XLogP3.10
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.10
H-Bond Donors ≤ 50
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 89225225?
The IUPAC name of CID 89225225 (CID 89225225) is not available.
What is the SMILES notation for CID 89225225?
The canonical SMILES for CID 89225225 is [B]c1ccc2c(c1)c(=O)n(-c1ccc(OC)cc1)n2C1CCCCC1.
What is the InChIKey of CID 89225225?
The InChIKey is TYGXNDPMOAZSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN2O2/c1-25-17-10-8-16(9-11-17)23-20(24)18-13-14(21)7-12-19(18)22(23)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3.
What are the key properties of CID 89225225?
CID 89225225 has a molecular weight of 332.21 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89225225 is sourced from PubChem (CID 89225225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).