CID 87530134

C16H10BNO2 — CID 87530134

IUPAC—
SMILES[B]c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C16H10BNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20)
InChIKeyVSIRBNBVNXBRNI-UHFFFAOYSA-N
MW259.07 g/mol
LogP2.39
Rot. Bonds2

About CID 87530134

CID 87530134 (PubChem CID 87530134) has the molecular formula C16H10BNO2 and a molecular weight of 259.07 g/mol.

Molecular Properties

Compound NameCID 87530134
PubChem CID87530134
Molecular FormulaC16H10BNO2
Molecular Weight259.07 g/mol
Exact Mass259.08
IUPAC Name—
SMILES[B]c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C16H10BNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20)
InChIKeyVSIRBNBVNXBRNI-UHFFFAOYSA-N
XLogP2.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 52.39
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

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bis(cyclopentane);bis(2-phenylquinoline-4-carboxylic acid);titanium(2+)
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4-(4-carboxyquinolin-2-yl)phenolate
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2-[4-(4-carboxylatoquinolin-2-yl)phenyl]quinoline-4-carboxylate
CID 3109026
2-phenylquinoline-4-carboxylic acid;prop-1-ene
CID 143187114
2-(3,4-difluorophenyl)quinoline-4-carboxylic acid
CID 4611633
2-(4-acetyloxyphenyl)quinoline-4-carboxylic acid
CID 67205145
2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of CID 87530134?
The IUPAC name of CID 87530134 (CID 87530134) is not available.
What is the SMILES notation for CID 87530134?
The canonical SMILES for CID 87530134 is [B]c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1.
What is the InChIKey of CID 87530134?
The InChIKey is VSIRBNBVNXBRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20).
What are the key properties of CID 87530134?
CID 87530134 has a molecular weight of 259.07 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87530134 is sourced from PubChem (CID 87530134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).