7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile

C12H3BrN6 — CID 58084938

IUPAC7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile
SMILES[C-]#[N+]c1nc2nc3cc(Br)ccc3nc2nc1C#N
InChIInChI=1S/C12H3BrN6/c1-15-10-9(5-14)18-11-12(19-10)17-8-4-6(13)2-3-7(8)16-11/h2-4H
InChIKeyWOHALPUPDADPLV-UHFFFAOYSA-N
MW311.10 g/mol
LogP2.76
Rot. Bonds

About 7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile

7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile (PubChem CID 58084938) has the molecular formula C12H3BrN6 and a molecular weight of 311.10 g/mol. Its IUPAC name is 7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile.

Molecular Properties

Compound Name7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile
PubChem CID58084938
Molecular FormulaC12H3BrN6
Molecular Weight311.10 g/mol
Exact Mass309.96
IUPAC Name7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile
SMILES[C-]#[N+]c1nc2nc3cc(Br)ccc3nc2nc1C#N
InChIInChI=1S/C12H3BrN6/c1-15-10-9(5-14)18-11-12(19-10)17-8-4-6(13)2-3-7(8)16-11/h2-4H
InChIKeyWOHALPUPDADPLV-UHFFFAOYSA-N
XLogP2.76
TPSA79.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile?
The IUPAC name of 7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile (CID 58084938) is 7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile.
What is the SMILES notation for 7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile?
The canonical SMILES for 7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile is [C-]#[N+]c1nc2nc3cc(Br)ccc3nc2nc1C#N.
What is the InChIKey of 7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile?
The InChIKey is WOHALPUPDADPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3BrN6/c1-15-10-9(5-14)18-11-12(19-10)17-8-4-6(13)2-3-7(8)16-11/h2-4H.
What are the key properties of 7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile?
7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile has a molecular weight of 311.10 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-isocyanopyrazino[2,3-b]quinoxaline-2-carbonitrile is sourced from PubChem (CID 58084938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).