CID 177214290

C7H4BNO2 — CID 177214290

IUPAC—
SMILES[B]c1nccc2c1C(=O)OC2
InChIInChI=1S/C7H4BNO2/c8-6-5-4(1-2-9-6)3-11-7(5)10/h1-2H,3H2
InChIKeyVFMRLAUAUFBPMU-UHFFFAOYSA-N
MW144.93 g/mol
LogP-0.45
Rot. Bonds

About CID 177214290

CID 177214290 (PubChem CID 177214290) has the molecular formula C7H4BNO2 and a molecular weight of 144.93 g/mol.

Molecular Properties

Compound NameCID 177214290
PubChem CID177214290
Molecular FormulaC7H4BNO2
Molecular Weight144.93 g/mol
Exact Mass145.03
IUPAC Name—
SMILES[B]c1nccc2c1C(=O)OC2
InChIInChI=1S/C7H4BNO2/c8-6-5-4(1-2-9-6)3-11-7(5)10/h1-2H,3H2
InChIKeyVFMRLAUAUFBPMU-UHFFFAOYSA-N
XLogP-0.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.93
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
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 177214290?
The IUPAC name of CID 177214290 (CID 177214290) is not available.
What is the SMILES notation for CID 177214290?
The canonical SMILES for CID 177214290 is [B]c1nccc2c1C(=O)OC2.
What is the InChIKey of CID 177214290?
The InChIKey is VFMRLAUAUFBPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BNO2/c8-6-5-4(1-2-9-6)3-11-7(5)10/h1-2H,3H2.
What are the key properties of CID 177214290?
CID 177214290 has a molecular weight of 144.93 g/mol, XLogP of -0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177214290 is sourced from PubChem (CID 177214290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).