CID 18720529

C12H8BN3O — CID 18720529

IUPAC—
SMILES[B]c1ccc(-n2nc3ccccc3n2)c(O)c1
InChIInChI=1S/C12H8BN3O/c13-8-5-6-11(12(17)7-8)16-14-9-3-1-2-4-10(9)15-16/h1-7,17H
InChIKeyPYPMLFHFBCPVKM-UHFFFAOYSA-N
MW221.03 g/mol
LogP0.92
Rot. Bonds1

About CID 18720529

CID 18720529 (PubChem CID 18720529) has the molecular formula C12H8BN3O and a molecular weight of 221.03 g/mol.

Molecular Properties

Compound NameCID 18720529
PubChem CID18720529
Molecular FormulaC12H8BN3O
Molecular Weight221.03 g/mol
Exact Mass221.08
IUPAC Name—
SMILES[B]c1ccc(-n2nc3ccccc3n2)c(O)c1
InChIInChI=1S/C12H8BN3O/c13-8-5-6-11(12(17)7-8)16-14-9-3-1-2-4-10(9)15-16/h1-7,17H
InChIKeyPYPMLFHFBCPVKM-UHFFFAOYSA-N
XLogP0.92
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.03
LogP ≤ 50.92
H-Bond Donors ≤ 51
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 18720529?
The IUPAC name of CID 18720529 (CID 18720529) is not available.
What is the SMILES notation for CID 18720529?
The canonical SMILES for CID 18720529 is [B]c1ccc(-n2nc3ccccc3n2)c(O)c1.
What is the InChIKey of CID 18720529?
The InChIKey is PYPMLFHFBCPVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BN3O/c13-8-5-6-11(12(17)7-8)16-14-9-3-1-2-4-10(9)15-16/h1-7,17H.
What are the key properties of CID 18720529?
CID 18720529 has a molecular weight of 221.03 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18720529 is sourced from PubChem (CID 18720529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).