CID 89332514

C5H4BNO2 — CID 89332514

IUPAC—
SMILES[B]c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C5H4BNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)
InChIKeyQWPCVNZEYQUMQI-UHFFFAOYSA-N
MW120.90 g/mol
LogP-0.49
Rot. Bonds1

About CID 89332514

CID 89332514 (PubChem CID 89332514) has the molecular formula C5H4BNO2 and a molecular weight of 120.90 g/mol.

Molecular Properties

Compound NameCID 89332514
PubChem CID89332514
Molecular FormulaC5H4BNO2
Molecular Weight120.90 g/mol
Exact Mass121.03
IUPAC Name—
SMILES[B]c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C5H4BNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)
InChIKeyQWPCVNZEYQUMQI-UHFFFAOYSA-N
XLogP-0.49
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.90
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 89332514?
The IUPAC name of CID 89332514 (CID 89332514) is not available.
What is the SMILES notation for CID 89332514?
The canonical SMILES for CID 89332514 is [B]c1c[nH]c(C(=O)O)c1.
What is the InChIKey of CID 89332514?
The InChIKey is QWPCVNZEYQUMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9).
What are the key properties of CID 89332514?
CID 89332514 has a molecular weight of 120.90 g/mol, XLogP of -0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89332514 is sourced from PubChem (CID 89332514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).