CID 176689051

C15H18BFN2O2 — CID 176689051

IUPAC—
SMILESC1CCCCC1.[B]c1cc2ccn(ON)c(=O)c2cc1F
InChIInChI=1S/C9H6BFN2O2.C6H12/c10-7-3-5-1-2-13(15-12)9(14)6(5)4-8(7)11;1-2-4-6-5-3-1/h1-4H,12H2;1-6H2
InChIKeyTWYHKDRQALAOID-UHFFFAOYSA-N
MW288.13 g/mol
LogP1.58
Rot. Bonds1

About CID 176689051

CID 176689051 (PubChem CID 176689051) has the molecular formula C15H18BFN2O2 and a molecular weight of 288.13 g/mol.

Molecular Properties

Compound NameCID 176689051
PubChem CID176689051
Molecular FormulaC15H18BFN2O2
Molecular Weight288.13 g/mol
Exact Mass288.14
IUPAC Name—
SMILESC1CCCCC1.[B]c1cc2ccn(ON)c(=O)c2cc1F
InChIInChI=1S/C9H6BFN2O2.C6H12/c10-7-3-5-1-2-13(15-12)9(14)6(5)4-8(7)11;1-2-4-6-5-3-1/h1-4H,12H2;1-6H2
InChIKeyTWYHKDRQALAOID-UHFFFAOYSA-N
XLogP1.58
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of CID 176689051?
The IUPAC name of CID 176689051 (CID 176689051) is not available.
What is the SMILES notation for CID 176689051?
The canonical SMILES for CID 176689051 is C1CCCCC1.[B]c1cc2ccn(ON)c(=O)c2cc1F.
What is the InChIKey of CID 176689051?
The InChIKey is TWYHKDRQALAOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BFN2O2.C6H12/c10-7-3-5-1-2-13(15-12)9(14)6(5)4-8(7)11;1-2-4-6-5-3-1/h1-4H,12H2;1-6H2.
What are the key properties of CID 176689051?
CID 176689051 has a molecular weight of 288.13 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176689051 is sourced from PubChem (CID 176689051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).