CID 158004129

C9H7BF2NO3 — CID 158004129

IUPAC—
SMILESF[B]F.O=C(O)c1ccc2c(c1)C=CNO2
InChIInChI=1S/C9H7NO3.BF2/c11-9(12)7-1-2-8-6(5-7)3-4-10-13-8;2-1-3/h1-5,10H,(H,11,12);
InChIKeyFEBTXIKBNQKNLB-UHFFFAOYSA-N
MW225.97 g/mol
LogP1.71
Rot. Bonds1

About CID 158004129

CID 158004129 (PubChem CID 158004129) has the molecular formula C9H7BF2NO3 and a molecular weight of 225.97 g/mol.

Molecular Properties

Compound NameCID 158004129
PubChem CID158004129
Molecular FormulaC9H7BF2NO3
Molecular Weight225.97 g/mol
Exact Mass226.05
IUPAC Name—
SMILESF[B]F.O=C(O)c1ccc2c(c1)C=CNO2
InChIInChI=1S/C9H7NO3.BF2/c11-9(12)7-1-2-8-6(5-7)3-4-10-13-8;2-1-3/h1-5,10H,(H,11,12);
InChIKeyFEBTXIKBNQKNLB-UHFFFAOYSA-N
XLogP1.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.97
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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terephthalic acid
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CID 163538336
2-methyl-1,3-benzodioxole-5-carboxylic acid
CID 15546141
2H-1,2-benzoxazine-3-carboxylic acid
CID 19106824
2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid
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2-amino-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of CID 158004129?
The IUPAC name of CID 158004129 (CID 158004129) is not available.
What is the SMILES notation for CID 158004129?
The canonical SMILES for CID 158004129 is F[B]F.O=C(O)c1ccc2c(c1)C=CNO2.
What is the InChIKey of CID 158004129?
The InChIKey is FEBTXIKBNQKNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3.BF2/c11-9(12)7-1-2-8-6(5-7)3-4-10-13-8;2-1-3/h1-5,10H,(H,11,12);.
What are the key properties of CID 158004129?
CID 158004129 has a molecular weight of 225.97 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158004129 is sourced from PubChem (CID 158004129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).