CID 89081662

C6H3BCl2N3 — CID 89081662

IUPAC—
SMILESC[B]c1nc(Cl)c(C#N)nc1Cl
InChIInChI=1S/C6H3BCl2N3/c1-7-4-6(9)11-3(2-10)5(8)12-4/h1H3
InChIKeyKKJJCZUUOMMMFW-UHFFFAOYSA-N
MW198.83 g/mol
LogP1.03
Rot. Bonds1

About CID 89081662

CID 89081662 (PubChem CID 89081662) has the molecular formula C6H3BCl2N3 and a molecular weight of 198.83 g/mol.

Molecular Properties

Compound NameCID 89081662
PubChem CID89081662
Molecular FormulaC6H3BCl2N3
Molecular Weight198.83 g/mol
Exact Mass197.98
IUPAC Name—
SMILESC[B]c1nc(Cl)c(C#N)nc1Cl
InChIInChI=1S/C6H3BCl2N3/c1-7-4-6(9)11-3(2-10)5(8)12-4/h1H3
InChIKeyKKJJCZUUOMMMFW-UHFFFAOYSA-N
XLogP1.03
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.83
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,5-Dichloro-3,6-dimethylpyrazine
CID 10877681
3,5-Dichloro-6-fluoropyrazine-2-carbonitrile
CID 157023097
3-Chloro-5,6-dimethylpyrazine-2-carbonitrile
CID 292147
Cccwzrvildjmpf-uhfffaoysa-
CID 21586359
2,6-Dichloro-3,5-dimethylpyrazine
CID 10487521
5-Chloro-6-methylpyrazine-2,3-dicarbonitrile
CID 12907198
2,3,5-Trichloro-6-methylpyrazine
CID 57775499
3,5-Dichloro-6-methylpyrazine-2-carbonitrile
CID 84819871
3,5,6-Trichloropyrazine-2-carbonitrile
CID 84819884
CID 89081645
CID 89081645
3,6-Dichloro-5-iodopyrazine-2-carbonitrile
CID 89081727
5,6-Dichloro-3-methylpyrazine-2-carbonitrile
CID 156875184

Frequently Asked Questions

What is the IUPAC name of CID 89081662?
The IUPAC name of CID 89081662 (CID 89081662) is not available.
What is the SMILES notation for CID 89081662?
The canonical SMILES for CID 89081662 is C[B]c1nc(Cl)c(C#N)nc1Cl.
What is the InChIKey of CID 89081662?
The InChIKey is KKJJCZUUOMMMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BCl2N3/c1-7-4-6(9)11-3(2-10)5(8)12-4/h1H3.
What are the key properties of CID 89081662?
CID 89081662 has a molecular weight of 198.83 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89081662 is sourced from PubChem (CID 89081662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).