CID 87786263

C5H4BNO2 — CID 87786263

IUPAC—
SMILES[B]c1c(O)cc[nH]c1=O
InChIInChI=1S/C5H4BNO2/c6-4-3(8)1-2-7-5(4)9/h1-2H,(H2,7,8,9)
InChIKeyMYCHCEWBAVBVFI-UHFFFAOYSA-N
MW120.90 g/mol
LogP-1.13
Rot. Bonds

About CID 87786263

CID 87786263 (PubChem CID 87786263) has the molecular formula C5H4BNO2 and a molecular weight of 120.90 g/mol.

Molecular Properties

Compound NameCID 87786263
PubChem CID87786263
Molecular FormulaC5H4BNO2
Molecular Weight120.90 g/mol
Exact Mass121.03
IUPAC Name—
SMILES[B]c1c(O)cc[nH]c1=O
InChIInChI=1S/C5H4BNO2/c6-4-3(8)1-2-7-5(4)9/h1-2H,(H2,7,8,9)
InChIKeyMYCHCEWBAVBVFI-UHFFFAOYSA-N
XLogP-1.13
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.90
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 87786263?
The IUPAC name of CID 87786263 (CID 87786263) is not available.
What is the SMILES notation for CID 87786263?
The canonical SMILES for CID 87786263 is [B]c1c(O)cc[nH]c1=O.
What is the InChIKey of CID 87786263?
The InChIKey is MYCHCEWBAVBVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BNO2/c6-4-3(8)1-2-7-5(4)9/h1-2H,(H2,7,8,9).
What are the key properties of CID 87786263?
CID 87786263 has a molecular weight of 120.90 g/mol, XLogP of -1.13, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87786263 is sourced from PubChem (CID 87786263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).