CID 169217611

C9H5BO3 — CID 169217611

IUPAC—
SMILES[B]c1ccc2cc(C(=O)O)oc2c1
InChIInChI=1S/C9H5BO3/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12)
InChIKeyAXSUVKNTJZVWCZ-UHFFFAOYSA-N
MW171.95 g/mol
LogP0.92
Rot. Bonds1

About CID 169217611

CID 169217611 (PubChem CID 169217611) has the molecular formula C9H5BO3 and a molecular weight of 171.95 g/mol.

Molecular Properties

Compound NameCID 169217611
PubChem CID169217611
Molecular FormulaC9H5BO3
Molecular Weight171.95 g/mol
Exact Mass172.03
IUPAC Name—
SMILES[B]c1ccc2cc(C(=O)O)oc2c1
InChIInChI=1S/C9H5BO3/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12)
InChIKeyAXSUVKNTJZVWCZ-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 89093866
CID 89093866
benzo[f][1]benzofuran-2-carboxylic acid
CID 21450579
5,6-dihydroxy-1-benzofuran-2-carboxylic acid
CID 19021389
6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 13365788
6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid
CID 159071630
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
CID 126957561
bis(6-hydroxy-1-benzofuran-2-yl)methanone
CID 13393486
6-chloro-5-methyl-1-benzofuran-2-carboxylic acid
CID 130064962
5-nitroso-1-benzofuran-2-carboxylic acid
CID 88894319
4-aminobenzamide;1-benzofuran-2-carboxylic acid
CID 70131943
5-[(2-carboxy-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-carboxylic acid
CID 71013533
1-(6-methyl-1-benzofuran-2-yl)ethanone
CID 159473013

Frequently Asked Questions

What is the IUPAC name of CID 169217611?
The IUPAC name of CID 169217611 (CID 169217611) is not available.
What is the SMILES notation for CID 169217611?
The canonical SMILES for CID 169217611 is [B]c1ccc2cc(C(=O)O)oc2c1.
What is the InChIKey of CID 169217611?
The InChIKey is AXSUVKNTJZVWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BO3/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12).
What are the key properties of CID 169217611?
CID 169217611 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 169217611 is sourced from PubChem (CID 169217611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).