3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile

C11H5BrN4O3 — CID 103010082

IUPAC3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H5BrN4O3/c12-8-2-1-7(16(17)18)5-10(8)19-11-9(6-13)14-3-4-15-11/h1-5H
InChIKeyCVEPLSAHLCSOGH-UHFFFAOYSA-N
MW321.09 g/mol
LogP2.81
Rot. Bonds3

About 3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile

3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile (PubChem CID 103010082) has the molecular formula C11H5BrN4O3 and a molecular weight of 321.09 g/mol. Its IUPAC name is 3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile
PubChem CID103010082
Molecular FormulaC11H5BrN4O3
Molecular Weight321.09 g/mol
Exact Mass319.95
IUPAC Name3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H5BrN4O3/c12-8-2-1-7(16(17)18)5-10(8)19-11-9(6-13)14-3-4-15-11/h1-5H
InChIKeyCVEPLSAHLCSOGH-UHFFFAOYSA-N
XLogP2.81
TPSA101.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.09
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile
CID 103010086
2-(2-bromo-5-nitrophenoxy)pyridin-4-amine
CID 114053316
2-(2-bromo-5-nitrophenoxy)-6-methylpyridine-4-carbonitrile
CID 103010100
6-(2-bromo-5-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 103013798
5-bromo-2-(2-bromo-5-nitrophenoxy)-4-methylpyridine
CID 103011961
2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile
CID 103010062
6-(2-bromo-5-nitrophenoxy)-5-methoxy-N-methylpyrimidin-4-amine
CID 103013779
4-(2-bromo-5-nitrophenoxy)-5-chloropyrimidin-2-amine
CID 103013780
2-bromo-5-(2-bromo-5-nitrophenoxy)-1,3,4-thiadiazole
CID 103009895
4-(2-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 103013829
3,5-dibromo-2-(2-methyl-5-nitrophenoxy)pyridine
CID 113413889
2-(2-bromo-5-nitrophenoxy)pyridine-4-carboxylic acid
CID 103009656

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile?
The IUPAC name of 3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile (CID 103010082) is 3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile?
The canonical SMILES for 3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile is N#Cc1nccnc1Oc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile?
The InChIKey is CVEPLSAHLCSOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrN4O3/c12-8-2-1-7(16(17)18)5-10(8)19-11-9(6-13)14-3-4-15-11/h1-5H.
What are the key properties of 3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile?
3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile has a molecular weight of 321.09 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile is sourced from PubChem (CID 103010082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).