2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile

C13H8BrN3O3 — CID 103010086

IUPAC2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile
SMILESCc1ccnc(Oc2cc([N+](=O)[O-])ccc2Br)c1C#N
InChIInChI=1S/C13H8BrN3O3/c1-8-4-5-16-13(10(8)7-15)20-12-6-9(17(18)19)2-3-11(12)14/h2-6H,1H3
InChIKeyCNPLELHJMQLJSV-UHFFFAOYSA-N
MW334.13 g/mol
LogP3.72
Rot. Bonds3

About 2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile

2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile (PubChem CID 103010086) has the molecular formula C13H8BrN3O3 and a molecular weight of 334.13 g/mol. Its IUPAC name is 2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile
PubChem CID103010086
Molecular FormulaC13H8BrN3O3
Molecular Weight334.13 g/mol
Exact Mass332.97
IUPAC Name2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile
SMILESCc1ccnc(Oc2cc([N+](=O)[O-])ccc2Br)c1C#N
InChIInChI=1S/C13H8BrN3O3/c1-8-4-5-16-13(10(8)7-15)20-12-6-9(17(18)19)2-3-11(12)14/h2-6H,1H3
InChIKeyCNPLELHJMQLJSV-UHFFFAOYSA-N
XLogP3.72
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile
CID 103010082
5-bromo-2-(2-bromo-5-nitrophenoxy)-4-methylpyridine
CID 103011961
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
2-(2-chloro-4-nitrophenoxy)-4,6-dimethylpyridine-3-carbonitrile
CID 60677946
2-(2-fluoro-6-nitrophenoxy)-4-methylpyridine-3-carbonitrile
CID 104831698
2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile
CID 103010062
3,5-dibromo-2-(2-methyl-5-nitrophenoxy)pyridine
CID 113413889
2-(2-bromo-5-nitrophenoxy)pyridine-4-carboxylic acid
CID 103009656
2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 114881636
2-(2-bromo-4-methylphenoxy)-3-nitropyridine-4-carbonitrile
CID 80718101

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile?
The IUPAC name of 2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile (CID 103010086) is 2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile is Cc1ccnc(Oc2cc([N+](=O)[O-])ccc2Br)c1C#N.
What is the InChIKey of 2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile?
The InChIKey is CNPLELHJMQLJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O3/c1-8-4-5-16-13(10(8)7-15)20-12-6-9(17(18)19)2-3-11(12)14/h2-6H,1H3.
What are the key properties of 2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile?
2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile has a molecular weight of 334.13 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-nitrophenoxy)-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 103010086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).