CID 89093866

C9H5BO3 — CID 89093866

IUPAC—
SMILES[B]c1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C9H5BO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKeySOMNIVNEEJMEQG-UHFFFAOYSA-N
MW171.95 g/mol
LogP0.92
Rot. Bonds1

About CID 89093866

CID 89093866 (PubChem CID 89093866) has the molecular formula C9H5BO3 and a molecular weight of 171.95 g/mol.

Molecular Properties

Compound NameCID 89093866
PubChem CID89093866
Molecular FormulaC9H5BO3
Molecular Weight171.95 g/mol
Exact Mass172.03
IUPAC Name—
SMILES[B]c1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C9H5BO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKeySOMNIVNEEJMEQG-UHFFFAOYSA-N
XLogP0.92
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.95
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 169217611
CID 169217611
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
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5-nitroso-1-benzofuran-2-carboxylic acid
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5-[(2-carboxy-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-carboxylic acid
CID 71013533
benzo[f][1]benzofuran-2-carboxylic acid
CID 21450579
5,6-dihydroxy-1-benzofuran-2-carboxylic acid
CID 19021389
5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid
CID 171868975
5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid
CID 13364056
5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid
CID 65293801
5-(2-oxopropoxy)-1-benzofuran-2-carboxylic acid
CID 169229514
5-amino-N-benzyl-1-benzofuran-2-carboxamide
CID 61089712
5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736

Frequently Asked Questions

What is the IUPAC name of CID 89093866?
The IUPAC name of CID 89093866 (CID 89093866) is not available.
What is the SMILES notation for CID 89093866?
The canonical SMILES for CID 89093866 is [B]c1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of CID 89093866?
The InChIKey is SOMNIVNEEJMEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12).
What are the key properties of CID 89093866?
CID 89093866 has a molecular weight of 171.95 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89093866 is sourced from PubChem (CID 89093866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).