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

C13H8BrN3O3 — CID 79843012

IUPAC6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1cccc(C#N)n1
InChIInChI=1S/C13H8BrN3O3/c1-8-5-9(14)6-11(17(18)19)13(8)20-12-4-2-3-10(7-15)16-12/h2-6H,1H3
InChIKeyYLWYRCMNTDRNOO-UHFFFAOYSA-N
MW334.13 g/mol
LogP3.72
Rot. Bonds3

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

6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile (PubChem CID 79843012) has the molecular formula C13H8BrN3O3 and a molecular weight of 334.13 g/mol. Its IUPAC name is 6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile
PubChem CID79843012
Molecular FormulaC13H8BrN3O3
Molecular Weight334.13 g/mol
Exact Mass332.97
IUPAC Name6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1cccc(C#N)n1
InChIInChI=1S/C13H8BrN3O3/c1-8-5-9(14)6-11(17(18)19)13(8)20-12-4-2-3-10(7-15)16-12/h2-6H,1H3
InChIKeyYLWYRCMNTDRNOO-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

6-(2,4-dimethyl-6-nitrophenoxy)pyridine-2-carbonitrile
CID 64593817
6-(2-nitrophenoxy)pyridine-2-carbonitrile
CID 64596158
3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile
CID 114287981
2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile
CID 107059109
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine
CID 80738864
[6-(4-bromo-2-methyl-6-nitrophenoxy)pyrazin-2-yl]hydrazine
CID 80923460
(1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine
CID 79842050
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-methoxy-1,3,5-triazin-2-amine
CID 80870756
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloro-2,5-dimethylpyrimidine
CID 79842513
6-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]pyridin-2-amine
CID 79841922
4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde
CID 79842280
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine
CID 80878479

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile?
The IUPAC name of 6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile (CID 79843012) is 6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile.
What is the SMILES notation for 6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile?
The canonical SMILES for 6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile is Cc1cc(Br)cc([N+](=O)[O-])c1Oc1cccc(C#N)n1.
What is the InChIKey of 6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile?
The InChIKey is YLWYRCMNTDRNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O3/c1-8-5-9(14)6-11(17(18)19)13(8)20-12-4-2-3-10(7-15)16-12/h2-6H,1H3.
What are the key properties of 6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile?
6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-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 6-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 79843012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).