CID 140728322

C12H7BN4O — CID 140728322

IUPAC—
SMILES[B]c1ccc(-c2cc3cnncc3cc2O)nn1
InChIInChI=1S/C12H7BN4O/c13-12-2-1-10(16-17-12)9-3-7-5-14-15-6-8(7)4-11(9)18/h1-6,18H
InChIKeyXUVZCICMCNZNHQ-UHFFFAOYSA-N
MW234.03 g/mol
LogP0.59
Rot. Bonds1

About CID 140728322

CID 140728322 (PubChem CID 140728322) has the molecular formula C12H7BN4O and a molecular weight of 234.03 g/mol.

Molecular Properties

Compound NameCID 140728322
PubChem CID140728322
Molecular FormulaC12H7BN4O
Molecular Weight234.03 g/mol
Exact Mass234.07
IUPAC Name—
SMILES[B]c1ccc(-c2cc3cnncc3cc2O)nn1
InChIInChI=1S/C12H7BN4O/c13-12-2-1-10(16-17-12)9-3-7-5-14-15-6-8(7)4-11(9)18/h1-6,18H
InChIKeyXUVZCICMCNZNHQ-UHFFFAOYSA-N
XLogP0.59
TPSA71.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.03
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140728322?
The IUPAC name of CID 140728322 (CID 140728322) is not available.
What is the SMILES notation for CID 140728322?
The canonical SMILES for CID 140728322 is [B]c1ccc(-c2cc3cnncc3cc2O)nn1.
What is the InChIKey of CID 140728322?
The InChIKey is XUVZCICMCNZNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BN4O/c13-12-2-1-10(16-17-12)9-3-7-5-14-15-6-8(7)4-11(9)18/h1-6,18H.
What are the key properties of CID 140728322?
CID 140728322 has a molecular weight of 234.03 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140728322 is sourced from PubChem (CID 140728322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).