CID 69166462

C10H11BNO3 — CID 69166462

IUPAC—
SMILESN#Cc1ccccc1O[B]OCCCO
InChIInChI=1S/C10H11BNO3/c12-8-9-4-1-2-5-10(9)15-11-14-7-3-6-13/h1-2,4-5,13H,3,6-7H2
InChIKeyLQGPTNWCNYTUET-UHFFFAOYSA-N
MW204.01 g/mol
LogP0.87
Rot. Bonds6

About CID 69166462

CID 69166462 (PubChem CID 69166462) has the molecular formula C10H11BNO3 and a molecular weight of 204.01 g/mol.

Molecular Properties

Compound NameCID 69166462
PubChem CID69166462
Molecular FormulaC10H11BNO3
Molecular Weight204.01 g/mol
Exact Mass204.08
IUPAC Name—
SMILESN#Cc1ccccc1O[B]OCCCO
InChIInChI=1S/C10H11BNO3/c12-8-9-4-1-2-5-10(9)15-11-14-7-3-6-13/h1-2,4-5,13H,3,6-7H2
InChIKeyLQGPTNWCNYTUET-UHFFFAOYSA-N
XLogP0.87
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.01
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 69166462?
The IUPAC name of CID 69166462 (CID 69166462) is not available.
What is the SMILES notation for CID 69166462?
The canonical SMILES for CID 69166462 is N#Cc1ccccc1O[B]OCCCO.
What is the InChIKey of CID 69166462?
The InChIKey is LQGPTNWCNYTUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BNO3/c12-8-9-4-1-2-5-10(9)15-11-14-7-3-6-13/h1-2,4-5,13H,3,6-7H2.
What are the key properties of CID 69166462?
CID 69166462 has a molecular weight of 204.01 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69166462 is sourced from PubChem (CID 69166462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).