CID 156683037

C17H12BF2NO2 — CID 156683037

IUPAC—
SMILES[B]c1ccc(/C=N/c2cc(F)cc(/C=C/C(=O)OC)c2)c(F)c1
InChIInChI=1S/C17H12BF2NO2/c1-23-17(22)5-2-11-6-14(19)9-15(7-11)21-10-12-3-4-13(18)8-16(12)20/h2-10H,1H3/b5-2+,21-10+
InChIKeyIURLFJSECAOHMX-ONQLAFMRSA-N
MW311.10 g/mol
LogP2.70
Rot. Bonds4

About CID 156683037

CID 156683037 (PubChem CID 156683037) has the molecular formula C17H12BF2NO2 and a molecular weight of 311.10 g/mol.

Molecular Properties

Compound NameCID 156683037
PubChem CID156683037
Molecular FormulaC17H12BF2NO2
Molecular Weight311.10 g/mol
Exact Mass311.09
IUPAC Name—
SMILES[B]c1ccc(/C=N/c2cc(F)cc(/C=C/C(=O)OC)c2)c(F)c1
InChIInChI=1S/C17H12BF2NO2/c1-23-17(22)5-2-11-6-14(19)9-15(7-11)21-10-12-3-4-13(18)8-16(12)20/h2-10H,1H3/b5-2+,21-10+
InChIKeyIURLFJSECAOHMX-ONQLAFMRSA-N
XLogP2.70
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 156683037 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 156683037?
The IUPAC name of CID 156683037 (CID 156683037) is not available.
What is the SMILES notation for CID 156683037?
The canonical SMILES for CID 156683037 is [B]c1ccc(/C=N/c2cc(F)cc(/C=C/C(=O)OC)c2)c(F)c1.
What is the InChIKey of CID 156683037?
The InChIKey is IURLFJSECAOHMX-ONQLAFMRSA-N. The full InChI is InChI=1S/C17H12BF2NO2/c1-23-17(22)5-2-11-6-14(19)9-15(7-11)21-10-12-3-4-13(18)8-16(12)20/h2-10H,1H3/b5-2+,21-10+.
What are the key properties of CID 156683037?
CID 156683037 has a molecular weight of 311.10 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156683037 is sourced from PubChem (CID 156683037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).