3,6-dichloro-5-iodopyrazine-2-carbonitrile

C5Cl2IN3 — CID 89081727

IUPAC3,6-dichloro-5-iodopyrazine-2-carbonitrile
SMILESN#Cc1nc(Cl)c(I)nc1Cl
InChIInChI=1S/C5Cl2IN3/c6-3-2(1-9)10-4(7)5(8)11-3
InChIKeyQBMPBIZUMVFGBF-UHFFFAOYSA-N
MW299.89 g/mol
LogP2.26
Rot. Bonds

About 3,6-dichloro-5-iodopyrazine-2-carbonitrile

3,6-dichloro-5-iodopyrazine-2-carbonitrile (PubChem CID 89081727) has the molecular formula C5Cl2IN3 and a molecular weight of 299.89 g/mol. Its IUPAC name is 3,6-dichloro-5-iodopyrazine-2-carbonitrile.

Molecular Properties

Compound Name3,6-dichloro-5-iodopyrazine-2-carbonitrile
PubChem CID89081727
Molecular FormulaC5Cl2IN3
Molecular Weight299.89 g/mol
Exact Mass298.85
IUPAC Name3,6-dichloro-5-iodopyrazine-2-carbonitrile
SMILESN#Cc1nc(Cl)c(I)nc1Cl
InChIInChI=1S/C5Cl2IN3/c6-3-2(1-9)10-4(7)5(8)11-3
InChIKeyQBMPBIZUMVFGBF-UHFFFAOYSA-N
XLogP2.26
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.89
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-5-iodopyrazine-2-carbonitrile?
The IUPAC name of 3,6-dichloro-5-iodopyrazine-2-carbonitrile (CID 89081727) is 3,6-dichloro-5-iodopyrazine-2-carbonitrile.
What is the SMILES notation for 3,6-dichloro-5-iodopyrazine-2-carbonitrile?
The canonical SMILES for 3,6-dichloro-5-iodopyrazine-2-carbonitrile is N#Cc1nc(Cl)c(I)nc1Cl.
What is the InChIKey of 3,6-dichloro-5-iodopyrazine-2-carbonitrile?
The InChIKey is QBMPBIZUMVFGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5Cl2IN3/c6-3-2(1-9)10-4(7)5(8)11-3.
What are the key properties of 3,6-dichloro-5-iodopyrazine-2-carbonitrile?
3,6-dichloro-5-iodopyrazine-2-carbonitrile has a molecular weight of 299.89 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-5-iodopyrazine-2-carbonitrile is sourced from PubChem (CID 89081727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).