CID 170767736

C11H8BFN2O — CID 170767736

IUPAC—
SMILES[B]c1cc(F)c2oc(N)c(C#N)c2c1CC
InChIInChI=1S/C11H8BFN2O/c1-2-5-7(12)3-8(13)10-9(5)6(4-14)11(15)16-10/h3H,2,15H2,1H3
InChIKeyNKQGALDEXTVQFD-UHFFFAOYSA-N
MW214.01 g/mol
LogP1.38
Rot. Bonds1

About CID 170767736

CID 170767736 (PubChem CID 170767736) has the molecular formula C11H8BFN2O and a molecular weight of 214.01 g/mol.

Molecular Properties

Compound NameCID 170767736
PubChem CID170767736
Molecular FormulaC11H8BFN2O
Molecular Weight214.01 g/mol
Exact Mass214.07
IUPAC Name—
SMILES[B]c1cc(F)c2oc(N)c(C#N)c2c1CC
InChIInChI=1S/C11H8BFN2O/c1-2-5-7(12)3-8(13)10-9(5)6(4-14)11(15)16-10/h3H,2,15H2,1H3
InChIKeyNKQGALDEXTVQFD-UHFFFAOYSA-N
XLogP1.38
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.01
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 170767736 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 170767736?
The IUPAC name of CID 170767736 (CID 170767736) is not available.
What is the SMILES notation for CID 170767736?
The canonical SMILES for CID 170767736 is [B]c1cc(F)c2oc(N)c(C#N)c2c1CC.
What is the InChIKey of CID 170767736?
The InChIKey is NKQGALDEXTVQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BFN2O/c1-2-5-7(12)3-8(13)10-9(5)6(4-14)11(15)16-10/h3H,2,15H2,1H3.
What are the key properties of CID 170767736?
CID 170767736 has a molecular weight of 214.01 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170767736 is sourced from PubChem (CID 170767736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).