3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile

C13H8BrN3O3 — CID 114287981

IUPAC3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1cnccc1C#N
InChIInChI=1S/C13H8BrN3O3/c1-8-4-10(14)5-11(17(18)19)13(8)20-12-7-16-3-2-9(12)6-15/h2-5,7H,1H3
InChIKeyJTNSOYHIGWYITL-UHFFFAOYSA-N
MW334.13 g/mol
LogP3.72
Rot. Bonds3

About 3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile

3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile (PubChem CID 114287981) has the molecular formula C13H8BrN3O3 and a molecular weight of 334.13 g/mol. Its IUPAC name is 3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile
PubChem CID114287981
Molecular FormulaC13H8BrN3O3
Molecular Weight334.13 g/mol
Exact Mass332.97
IUPAC Name3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1cnccc1C#N
InChIInChI=1S/C13H8BrN3O3/c1-8-4-10(14)5-11(17(18)19)13(8)20-12-7-16-3-2-9(12)6-15/h2-5,7H,1H3
InChIKeyJTNSOYHIGWYITL-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'}

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Related Compounds

2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile
CID 107059109
3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridine-4-carbonitrile
CID 114416641
6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile
CID 79843012
4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde
CID 79842280
3-(5-chloro-2-nitrophenoxy)pyridine-4-carbonitrile
CID 114287950
5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077781
(1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine
CID 79842050
5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene
CID 114847142
5-bromo-2-[2-(bromomethyl)-4-fluorophenoxy]-1-methyl-3-nitrobenzene
CID 107088833
5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene
CID 79842105
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloro-2,5-dimethylpyrimidine
CID 79842513
[6-(4-bromo-2-methyl-6-nitrophenoxy)pyrazin-2-yl]hydrazine
CID 80923460

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile?
The IUPAC name of 3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile (CID 114287981) is 3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile.
What is the SMILES notation for 3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile?
The canonical SMILES for 3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile is Cc1cc(Br)cc([N+](=O)[O-])c1Oc1cnccc1C#N.
What is the InChIKey of 3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile?
The InChIKey is JTNSOYHIGWYITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O3/c1-8-4-10(14)5-11(17(18)19)13(8)20-12-7-16-3-2-9(12)6-15/h2-5,7H,1H3.
What are the key properties of 3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile?
3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-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 3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile is sourced from PubChem (CID 114287981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).