CID 178177294

C15H12BNO — CID 178177294

IUPAC—
SMILES[B]c1ccc2ccn(/C(C=C)=C/C=C)c(=O)c2c1
InChIInChI=1S/C15H12BNO/c1-3-5-13(4-2)17-9-8-11-6-7-12(16)10-14(11)15(17)18/h3-10H,1-2H2/b13-5+
InChIKeyIVJMJSZVRPZFFX-WLRTZDKTSA-N
MW233.08 g/mol
LogP2.01
Rot. Bonds3

About CID 178177294

CID 178177294 (PubChem CID 178177294) has the molecular formula C15H12BNO and a molecular weight of 233.08 g/mol.

Molecular Properties

Compound NameCID 178177294
PubChem CID178177294
Molecular FormulaC15H12BNO
Molecular Weight233.08 g/mol
Exact Mass233.10
IUPAC Name—
SMILES[B]c1ccc2ccn(/C(C=C)=C/C=C)c(=O)c2c1
InChIInChI=1S/C15H12BNO/c1-3-5-13(4-2)17-9-8-11-6-7-12(16)10-14(11)15(17)18/h3-10H,1-2H2/b13-5+
InChIKeyIVJMJSZVRPZFFX-WLRTZDKTSA-N
XLogP2.01
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.08
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 178177294?
The IUPAC name of CID 178177294 (CID 178177294) is not available.
What is the SMILES notation for CID 178177294?
The canonical SMILES for CID 178177294 is [B]c1ccc2ccn(/C(C=C)=C/C=C)c(=O)c2c1.
What is the InChIKey of CID 178177294?
The InChIKey is IVJMJSZVRPZFFX-WLRTZDKTSA-N. The full InChI is InChI=1S/C15H12BNO/c1-3-5-13(4-2)17-9-8-11-6-7-12(16)10-14(11)15(17)18/h3-10H,1-2H2/b13-5+.
What are the key properties of CID 178177294?
CID 178177294 has a molecular weight of 233.08 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178177294 is sourced from PubChem (CID 178177294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).