CID 89081663

C4H2BCl2N3 — CID 89081663

IUPAC—
SMILES[B]c1nc(Cl)c(N)nc1Cl
InChIInChI=1S/C4H2BCl2N3/c5-1-2(6)10-4(8)3(7)9-1/h(H2,8,10)
InChIKeyREGPSILUXAIPEE-UHFFFAOYSA-N
MW173.80 g/mol
LogP0.16
Rot. Bonds

About CID 89081663

CID 89081663 (PubChem CID 89081663) has the molecular formula C4H2BCl2N3 and a molecular weight of 173.80 g/mol.

Molecular Properties

Compound NameCID 89081663
PubChem CID89081663
Molecular FormulaC4H2BCl2N3
Molecular Weight173.80 g/mol
Exact Mass172.97
IUPAC Name—
SMILES[B]c1nc(Cl)c(N)nc1Cl
InChIInChI=1S/C4H2BCl2N3/c5-1-2(6)10-4(8)3(7)9-1/h(H2,8,10)
InChIKeyREGPSILUXAIPEE-UHFFFAOYSA-N
XLogP0.16
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.80
LogP ≤ 50.16
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 89081663?
The IUPAC name of CID 89081663 (CID 89081663) is not available.
What is the SMILES notation for CID 89081663?
The canonical SMILES for CID 89081663 is [B]c1nc(Cl)c(N)nc1Cl.
What is the InChIKey of CID 89081663?
The InChIKey is REGPSILUXAIPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BCl2N3/c5-1-2(6)10-4(8)3(7)9-1/h(H2,8,10).
What are the key properties of CID 89081663?
CID 89081663 has a molecular weight of 173.80 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89081663 is sourced from PubChem (CID 89081663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).