CID 174116706

C7H4BN3O — CID 174116706

IUPAC—
SMILES[B]c1cc2[nH]ncc2cc1N=O
InChIInChI=1S/C7H4BN3O/c8-5-2-6-4(3-9-10-6)1-7(5)11-12/h1-3H,(H,9,10)
InChIKeyPVMJGCZLGXBDOP-UHFFFAOYSA-N
MW156.94 g/mol
LogP0.75
Rot. Bonds1

About CID 174116706

CID 174116706 (PubChem CID 174116706) has the molecular formula C7H4BN3O and a molecular weight of 156.94 g/mol.

Molecular Properties

Compound NameCID 174116706
PubChem CID174116706
Molecular FormulaC7H4BN3O
Molecular Weight156.94 g/mol
Exact Mass157.04
IUPAC Name—
SMILES[B]c1cc2[nH]ncc2cc1N=O
InChIInChI=1S/C7H4BN3O/c8-5-2-6-4(3-9-10-6)1-7(5)11-12/h1-3H,(H,9,10)
InChIKeyPVMJGCZLGXBDOP-UHFFFAOYSA-N
XLogP0.75
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.94
LogP ≤ 50.75
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 174116706?
The IUPAC name of CID 174116706 (CID 174116706) is not available.
What is the SMILES notation for CID 174116706?
The canonical SMILES for CID 174116706 is [B]c1cc2[nH]ncc2cc1N=O.
What is the InChIKey of CID 174116706?
The InChIKey is PVMJGCZLGXBDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BN3O/c8-5-2-6-4(3-9-10-6)1-7(5)11-12/h1-3H,(H,9,10).
What are the key properties of CID 174116706?
CID 174116706 has a molecular weight of 156.94 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174116706 is sourced from PubChem (CID 174116706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).