CID 174063245

C9H5B3N4O2 — CID 174063245

IUPAC—
SMILES[B]c1nc([B])n(-c2nc(C)cc(C(=O)O)n2)c1[B]
InChIInChI=1S/C9H5B3N4O2/c1-3-2-4(7(17)18)14-9(13-3)16-6(11)5(10)15-8(16)12/h2H,1H3,(H,17,18)
InChIKeyNHCJBILGIQFMJQ-UHFFFAOYSA-N
MW233.60 g/mol
LogP-2.95
Rot. Bonds2

About CID 174063245

CID 174063245 (PubChem CID 174063245) has the molecular formula C9H5B3N4O2 and a molecular weight of 233.60 g/mol.

Molecular Properties

Compound NameCID 174063245
PubChem CID174063245
Molecular FormulaC9H5B3N4O2
Molecular Weight233.60 g/mol
Exact Mass234.07
IUPAC Name—
SMILES[B]c1nc([B])n(-c2nc(C)cc(C(=O)O)n2)c1[B]
InChIInChI=1S/C9H5B3N4O2/c1-3-2-4(7(17)18)14-9(13-3)16-6(11)5(10)15-8(16)12/h2H,1H3,(H,17,18)
InChIKeyNHCJBILGIQFMJQ-UHFFFAOYSA-N
XLogP-2.95
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.60
LogP ≤ 5-2.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 174063245?
The IUPAC name of CID 174063245 (CID 174063245) is not available.
What is the SMILES notation for CID 174063245?
The canonical SMILES for CID 174063245 is [B]c1nc([B])n(-c2nc(C)cc(C(=O)O)n2)c1[B].
What is the InChIKey of CID 174063245?
The InChIKey is NHCJBILGIQFMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5B3N4O2/c1-3-2-4(7(17)18)14-9(13-3)16-6(11)5(10)15-8(16)12/h2H,1H3,(H,17,18).
What are the key properties of CID 174063245?
CID 174063245 has a molecular weight of 233.60 g/mol, XLogP of -2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174063245 is sourced from PubChem (CID 174063245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).