CID 58499098

C9H9BN3O — CID 58499098

IUPAC—
SMILES[B]=C1C(=O)Nc2cc(C(C)C)nnc21
InChIInChI=1S/C9H9BN3O/c1-4(2)5-3-6-8(13-12-5)7(10)9(14)11-6/h3-4H,1-2H3,(H,11,14)
InChIKeyFLWCGSBKMRQPOM-UHFFFAOYSA-N
MW186.00 g/mol
LogP0.24
Rot. Bonds1

About CID 58499098

CID 58499098 (PubChem CID 58499098) has the molecular formula C9H9BN3O and a molecular weight of 186.00 g/mol.

Molecular Properties

Compound NameCID 58499098
PubChem CID58499098
Molecular FormulaC9H9BN3O
Molecular Weight186.00 g/mol
Exact Mass186.08
IUPAC Name—
SMILES[B]=C1C(=O)Nc2cc(C(C)C)nnc21
InChIInChI=1S/C9H9BN3O/c1-4(2)5-3-6-8(13-12-5)7(10)9(14)11-6/h3-4H,1-2H3,(H,11,14)
InChIKeyFLWCGSBKMRQPOM-UHFFFAOYSA-N
XLogP0.24
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.00
LogP ≤ 50.24
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 58499098?
The IUPAC name of CID 58499098 (CID 58499098) is not available.
What is the SMILES notation for CID 58499098?
The canonical SMILES for CID 58499098 is [B]=C1C(=O)Nc2cc(C(C)C)nnc21.
What is the InChIKey of CID 58499098?
The InChIKey is FLWCGSBKMRQPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BN3O/c1-4(2)5-3-6-8(13-12-5)7(10)9(14)11-6/h3-4H,1-2H3,(H,11,14).
What are the key properties of CID 58499098?
CID 58499098 has a molecular weight of 186.00 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58499098 is sourced from PubChem (CID 58499098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).