CID 174456127

C7H6BN4 — CID 174456127

IUPAC—
SMILES[B](c1ccccc1)c1nn[nH]n1
InChIInChI=1S/C7H6BN4/c1-2-4-6(5-3-1)8-7-9-11-12-10-7/h1-5H,(H,9,10,11,12)
InChIKeyHLTGXJSTODJAMB-UHFFFAOYSA-N
MW156.96 g/mol
LogP-1.15
Rot. Bonds2

About CID 174456127

CID 174456127 (PubChem CID 174456127) has the molecular formula C7H6BN4 and a molecular weight of 156.96 g/mol.

Molecular Properties

Compound NameCID 174456127
PubChem CID174456127
Molecular FormulaC7H6BN4
Molecular Weight156.96 g/mol
Exact Mass157.07
IUPAC Name—
SMILES[B](c1ccccc1)c1nn[nH]n1
InChIInChI=1S/C7H6BN4/c1-2-4-6(5-3-1)8-7-9-11-12-10-7/h1-5H,(H,9,10,11,12)
InChIKeyHLTGXJSTODJAMB-UHFFFAOYSA-N
XLogP-1.15
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.96
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 174456127?
The IUPAC name of CID 174456127 (CID 174456127) is not available.
What is the SMILES notation for CID 174456127?
The canonical SMILES for CID 174456127 is [B](c1ccccc1)c1nn[nH]n1.
What is the InChIKey of CID 174456127?
The InChIKey is HLTGXJSTODJAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BN4/c1-2-4-6(5-3-1)8-7-9-11-12-10-7/h1-5H,(H,9,10,11,12).
What are the key properties of CID 174456127?
CID 174456127 has a molecular weight of 156.96 g/mol, XLogP of -1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174456127 is sourced from PubChem (CID 174456127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).