CID 89081645

C5BCl2N3 — CID 89081645

IUPAC—
SMILES[B]c1nc(Cl)c(C#N)nc1Cl
InChIInChI=1S/C5BCl2N3/c6-3-5(8)10-2(1-9)4(7)11-3
InChIKeyGRMBFUVRVNELDZ-UHFFFAOYSA-N
MW183.79 g/mol
LogP0.45
Rot. Bonds

About CID 89081645

CID 89081645 (PubChem CID 89081645) has the molecular formula C5BCl2N3 and a molecular weight of 183.79 g/mol.

Molecular Properties

Compound NameCID 89081645
PubChem CID89081645
Molecular FormulaC5BCl2N3
Molecular Weight183.79 g/mol
Exact Mass182.96
IUPAC Name—
SMILES[B]c1nc(Cl)c(C#N)nc1Cl
InChIInChI=1S/C5BCl2N3/c6-3-5(8)10-2(1-9)4(7)11-3
InChIKeyGRMBFUVRVNELDZ-UHFFFAOYSA-N
XLogP0.45
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.79
LogP ≤ 50.45
H-Bond Donors ≤ 50
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 89081645?
The IUPAC name of CID 89081645 (CID 89081645) is not available.
What is the SMILES notation for CID 89081645?
The canonical SMILES for CID 89081645 is [B]c1nc(Cl)c(C#N)nc1Cl.
What is the InChIKey of CID 89081645?
The InChIKey is GRMBFUVRVNELDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5BCl2N3/c6-3-5(8)10-2(1-9)4(7)11-3.
What are the key properties of CID 89081645?
CID 89081645 has a molecular weight of 183.79 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89081645 is sourced from PubChem (CID 89081645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).