CID 156676027

C4H9B3BrN5+ — CID 156676027

IUPAC—
SMILESCn1cc[n+](B2N[B]NB(Br)N2)c1
InChIInChI=1S/C4H9B3BrN5/c1-12-2-3-13(4-12)7-10-5-9-6(8)11-7/h2-4,9-11H,1H3/q+1
InChIKeyYGEDUFLXWSWBSW-UHFFFAOYSA-N
MW239.49 g/mol
LogP-2.16
Rot. Bonds1

About CID 156676027

CID 156676027 (PubChem CID 156676027) has the molecular formula C4H9B3BrN5+ and a molecular weight of 239.49 g/mol.

Molecular Properties

Compound NameCID 156676027
PubChem CID156676027
Molecular FormulaC4H9B3BrN5+
Molecular Weight239.49 g/mol
Exact Mass239.03
IUPAC Name—
SMILESCn1cc[n+](B2N[B]NB(Br)N2)c1
InChIInChI=1S/C4H9B3BrN5/c1-12-2-3-13(4-12)7-10-5-9-6(8)11-7/h2-4,9-11H,1H3/q+1
InChIKeyYGEDUFLXWSWBSW-UHFFFAOYSA-N
XLogP-2.16
TPSA44.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.49
LogP ≤ 5-2.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 156676027?
The IUPAC name of CID 156676027 (CID 156676027) is not available.
What is the SMILES notation for CID 156676027?
The canonical SMILES for CID 156676027 is Cn1cc[n+](B2N[B]NB(Br)N2)c1.
What is the InChIKey of CID 156676027?
The InChIKey is YGEDUFLXWSWBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9B3BrN5/c1-12-2-3-13(4-12)7-10-5-9-6(8)11-7/h2-4,9-11H,1H3/q+1.
What are the key properties of CID 156676027?
CID 156676027 has a molecular weight of 239.49 g/mol, XLogP of -2.16, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156676027 is sourced from PubChem (CID 156676027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).