CID 59686548

C10H12BNO3 — CID 59686548

IUPAC—
SMILES[B]CON[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12BNO3/c11-7-15-12-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)/t9-/m1/s1
InChIKeyUKEYYRYGCSOVPP-SECBINFHSA-N
MW205.02 g/mol
LogP0.33
Rot. Bonds6

About CID 59686548

CID 59686548 (PubChem CID 59686548) has the molecular formula C10H12BNO3 and a molecular weight of 205.02 g/mol.

Molecular Properties

Compound NameCID 59686548
PubChem CID59686548
Molecular FormulaC10H12BNO3
Molecular Weight205.02 g/mol
Exact Mass205.09
IUPAC Name—
SMILES[B]CON[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12BNO3/c11-7-15-12-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)/t9-/m1/s1
InChIKeyUKEYYRYGCSOVPP-SECBINFHSA-N
XLogP0.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.02
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 59686548?
The IUPAC name of CID 59686548 (CID 59686548) is not available.
What is the SMILES notation for CID 59686548?
The canonical SMILES for CID 59686548 is [B]CON[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of CID 59686548?
The InChIKey is UKEYYRYGCSOVPP-SECBINFHSA-N. The full InChI is InChI=1S/C10H12BNO3/c11-7-15-12-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)/t9-/m1/s1.
What are the key properties of CID 59686548?
CID 59686548 has a molecular weight of 205.02 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59686548 is sourced from PubChem (CID 59686548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).