CID 89392592

C15H13BN2O — CID 89392592

IUPAC—
SMILES[B]c1ccc(-c2nc3c(C)cccn3c2CO)cc1
InChIInChI=1S/C15H13BN2O/c1-10-3-2-8-18-13(9-19)14(17-15(10)18)11-4-6-12(16)7-5-11/h2-8,19H,9H2,1H3
InChIKeyFNNLOWROJUGBSS-UHFFFAOYSA-N
MW248.09 g/mol
LogP1.60
Rot. Bonds2

About CID 89392592

CID 89392592 (PubChem CID 89392592) has the molecular formula C15H13BN2O and a molecular weight of 248.09 g/mol.

Molecular Properties

Compound NameCID 89392592
PubChem CID89392592
Molecular FormulaC15H13BN2O
Molecular Weight248.09 g/mol
Exact Mass248.11
IUPAC Name—
SMILES[B]c1ccc(-c2nc3c(C)cccn3c2CO)cc1
InChIInChI=1S/C15H13BN2O/c1-10-3-2-8-18-13(9-19)14(17-15(10)18)11-4-6-12(16)7-5-11/h2-8,19H,9H2,1H3
InChIKeyFNNLOWROJUGBSS-UHFFFAOYSA-N
XLogP1.60
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 51.60
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 89392592?
The IUPAC name of CID 89392592 (CID 89392592) is not available.
What is the SMILES notation for CID 89392592?
The canonical SMILES for CID 89392592 is [B]c1ccc(-c2nc3c(C)cccn3c2CO)cc1.
What is the InChIKey of CID 89392592?
The InChIKey is FNNLOWROJUGBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BN2O/c1-10-3-2-8-18-13(9-19)14(17-15(10)18)11-4-6-12(16)7-5-11/h2-8,19H,9H2,1H3.
What are the key properties of CID 89392592?
CID 89392592 has a molecular weight of 248.09 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89392592 is sourced from PubChem (CID 89392592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).