5,6-bis(1-bromoethyl)pyrazine-2,3-dicarbonitrile

C10H8Br2N4 — CID 91378430

IUPAC5,6-bis(1-bromoethyl)pyrazine-2,3-dicarbonitrile
SMILESCC(Br)c1nc(C#N)c(C#N)nc1C(C)Br
InChIInChI=1S/C10H8Br2N4/c1-5(11)9-10(6(2)12)16-8(4-14)7(3-13)15-9/h5-6H,1-2H3
InChIKeyILLKTCVLDSPWIW-UHFFFAOYSA-N
MW344.01 g/mol
LogP3.13
Rot. Bonds2

About 5,6-bis(1-bromoethyl)pyrazine-2,3-dicarbonitrile

5,6-bis(1-bromoethyl)pyrazine-2,3-dicarbonitrile (PubChem CID 91378430) has the molecular formula C10H8Br2N4 and a molecular weight of 344.01 g/mol. Its IUPAC name is 5,6-bis(1-bromoethyl)pyrazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name5,6-bis(1-bromoethyl)pyrazine-2,3-dicarbonitrile
PubChem CID91378430
Molecular FormulaC10H8Br2N4
Molecular Weight344.01 g/mol
Exact Mass341.91
IUPAC Name5,6-bis(1-bromoethyl)pyrazine-2,3-dicarbonitrile
SMILESCC(Br)c1nc(C#N)c(C#N)nc1C(C)Br
InChIInChI=1S/C10H8Br2N4/c1-5(11)9-10(6(2)12)16-8(4-14)7(3-13)15-9/h5-6H,1-2H3
InChIKeyILLKTCVLDSPWIW-UHFFFAOYSA-N
XLogP3.13
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.01
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(1-bromoethyl)pyrazine-2,3-dicarbonitrile?
The IUPAC name of 5,6-bis(1-bromoethyl)pyrazine-2,3-dicarbonitrile (CID 91378430) is 5,6-bis(1-bromoethyl)pyrazine-2,3-dicarbonitrile.
What is the SMILES notation for 5,6-bis(1-bromoethyl)pyrazine-2,3-dicarbonitrile?
The canonical SMILES for 5,6-bis(1-bromoethyl)pyrazine-2,3-dicarbonitrile is CC(Br)c1nc(C#N)c(C#N)nc1C(C)Br.
What is the InChIKey of 5,6-bis(1-bromoethyl)pyrazine-2,3-dicarbonitrile?
The InChIKey is ILLKTCVLDSPWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2N4/c1-5(11)9-10(6(2)12)16-8(4-14)7(3-13)15-9/h5-6H,1-2H3.
What are the key properties of 5,6-bis(1-bromoethyl)pyrazine-2,3-dicarbonitrile?
5,6-bis(1-bromoethyl)pyrazine-2,3-dicarbonitrile has a molecular weight of 344.01 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(1-bromoethyl)pyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 91378430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).