CID 88931083

C8H4BNO2 — CID 88931083

IUPAC—
SMILES[B]c1ccc2c(c1)C(=O)C(=O)N2
InChIInChI=1S/C8H4BNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
InChIKeyGHNHFJSJQSJTBA-UHFFFAOYSA-N
MW156.94 g/mol
LogP-0.38
Rot. Bonds

About CID 88931083

CID 88931083 (PubChem CID 88931083) has the molecular formula C8H4BNO2 and a molecular weight of 156.94 g/mol.

Molecular Properties

Compound NameCID 88931083
PubChem CID88931083
Molecular FormulaC8H4BNO2
Molecular Weight156.94 g/mol
Exact Mass157.03
IUPAC Name—
SMILES[B]c1ccc2c(c1)C(=O)C(=O)N2
InChIInChI=1S/C8H4BNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
InChIKeyGHNHFJSJQSJTBA-UHFFFAOYSA-N
XLogP-0.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.94
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88931083?
The IUPAC name of CID 88931083 (CID 88931083) is not available.
What is the SMILES notation for CID 88931083?
The canonical SMILES for CID 88931083 is [B]c1ccc2c(c1)C(=O)C(=O)N2.
What is the InChIKey of CID 88931083?
The InChIKey is GHNHFJSJQSJTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12).
What are the key properties of CID 88931083?
CID 88931083 has a molecular weight of 156.94 g/mol, XLogP of -0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88931083 is sourced from PubChem (CID 88931083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).