CID 174310277

C21H16BNO — CID 174310277

IUPAC—
SMILES[B]c1ccc2cc(COc3ccc4ccccc4c3N)ccc2c1
InChIInChI=1S/C21H16BNO/c22-18-9-7-16-11-14(5-6-17(16)12-18)13-24-20-10-8-15-3-1-2-4-19(15)21(20)23/h1-12H,13,23H2
InChIKeyBHVIUHQBVZCFRH-UHFFFAOYSA-N
MW309.18 g/mol
LogP3.95
Rot. Bonds3

About CID 174310277

CID 174310277 (PubChem CID 174310277) has the molecular formula C21H16BNO and a molecular weight of 309.18 g/mol.

Molecular Properties

Compound NameCID 174310277
PubChem CID174310277
Molecular FormulaC21H16BNO
Molecular Weight309.18 g/mol
Exact Mass309.13
IUPAC Name—
SMILES[B]c1ccc2cc(COc3ccc4ccccc4c3N)ccc2c1
InChIInChI=1S/C21H16BNO/c22-18-9-7-16-11-14(5-6-17(16)12-18)13-24-20-10-8-15-3-1-2-4-19(15)21(20)23/h1-12H,13,23H2
InChIKeyBHVIUHQBVZCFRH-UHFFFAOYSA-N
XLogP3.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.18
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174310277?
The IUPAC name of CID 174310277 (CID 174310277) is not available.
What is the SMILES notation for CID 174310277?
The canonical SMILES for CID 174310277 is [B]c1ccc2cc(COc3ccc4ccccc4c3N)ccc2c1.
What is the InChIKey of CID 174310277?
The InChIKey is BHVIUHQBVZCFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BNO/c22-18-9-7-16-11-14(5-6-17(16)12-18)13-24-20-10-8-15-3-1-2-4-19(15)21(20)23/h1-12H,13,23H2.
What are the key properties of CID 174310277?
CID 174310277 has a molecular weight of 309.18 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174310277 is sourced from PubChem (CID 174310277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).