CID 88986895

C5H4BCl2N2 — CID 88986895

IUPAC—
SMILESC[B]c1cc(Cl)nnc1Cl
InChIInChI=1S/C5H4BCl2N2/c1-6-3-2-4(7)9-10-5(3)8/h2H,1H3
InChIKeyWMVKKUMCRUWWIF-UHFFFAOYSA-N
MW173.82 g/mol
LogP1.16
Rot. Bonds1

About CID 88986895

CID 88986895 (PubChem CID 88986895) has the molecular formula C5H4BCl2N2 and a molecular weight of 173.82 g/mol.

Molecular Properties

Compound NameCID 88986895
PubChem CID88986895
Molecular FormulaC5H4BCl2N2
Molecular Weight173.82 g/mol
Exact Mass172.98
IUPAC Name—
SMILESC[B]c1cc(Cl)nnc1Cl
InChIInChI=1S/C5H4BCl2N2/c1-6-3-2-4(7)9-10-5(3)8/h2H,1H3
InChIKeyWMVKKUMCRUWWIF-UHFFFAOYSA-N
XLogP1.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.82
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 88986895?
The IUPAC name of CID 88986895 (CID 88986895) is not available.
What is the SMILES notation for CID 88986895?
The canonical SMILES for CID 88986895 is C[B]c1cc(Cl)nnc1Cl.
What is the InChIKey of CID 88986895?
The InChIKey is WMVKKUMCRUWWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BCl2N2/c1-6-3-2-4(7)9-10-5(3)8/h2H,1H3.
What are the key properties of CID 88986895?
CID 88986895 has a molecular weight of 173.82 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88986895 is sourced from PubChem (CID 88986895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).