CID 18334383

C10H9BN3O — CID 18334383

IUPAC—
SMILESCN1CC2=N[B]N2c2ccccc2C1=O
InChIInChI=1S/C10H9BN3O/c1-13-6-9-12-11-14(9)8-5-3-2-4-7(8)10(13)15/h2-5H,6H2,1H3
InChIKeyJQDURZHHQZPMMA-UHFFFAOYSA-N
MW198.01 g/mol
LogP0.52
Rot. Bonds

About CID 18334383

CID 18334383 (PubChem CID 18334383) has the molecular formula C10H9BN3O and a molecular weight of 198.01 g/mol.

Molecular Properties

Compound NameCID 18334383
PubChem CID18334383
Molecular FormulaC10H9BN3O
Molecular Weight198.01 g/mol
Exact Mass198.08
IUPAC Name—
SMILESCN1CC2=N[B]N2c2ccccc2C1=O
InChIInChI=1S/C10H9BN3O/c1-13-6-9-12-11-14(9)8-5-3-2-4-7(8)10(13)15/h2-5H,6H2,1H3
InChIKeyJQDURZHHQZPMMA-UHFFFAOYSA-N
XLogP0.52
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.01
LogP ≤ 50.52
H-Bond Donors ≤ 50
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 18334383?
The IUPAC name of CID 18334383 (CID 18334383) is not available.
What is the SMILES notation for CID 18334383?
The canonical SMILES for CID 18334383 is CN1CC2=N[B]N2c2ccccc2C1=O.
What is the InChIKey of CID 18334383?
The InChIKey is JQDURZHHQZPMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BN3O/c1-13-6-9-12-11-14(9)8-5-3-2-4-7(8)10(13)15/h2-5H,6H2,1H3.
What are the key properties of CID 18334383?
CID 18334383 has a molecular weight of 198.01 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18334383 is sourced from PubChem (CID 18334383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).