3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine

C13H11BrN2O3 — CID 114057069

IUPAC3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine
SMILESCc1cccc([N+](=O)[O-])c1Oc1ncccc1CBr
InChIInChI=1S/C13H11BrN2O3/c1-9-4-2-6-11(16(17)18)12(9)19-13-10(8-14)5-3-7-15-13/h2-7H,8H2,1H3
InChIKeyJIEJKUYDVXBCMF-UHFFFAOYSA-N
MW323.15 g/mol
LogP3.99
Rot. Bonds4

About 3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine

3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine (PubChem CID 114057069) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine.

Molecular Properties

Compound Name3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine
PubChem CID114057069
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine
SMILESCc1cccc([N+](=O)[O-])c1Oc1ncccc1CBr
InChIInChI=1S/C13H11BrN2O3/c1-9-4-2-6-11(16(17)18)12(9)19-13-10(8-14)5-3-7-15-13/h2-7H,8H2,1H3
InChIKeyJIEJKUYDVXBCMF-UHFFFAOYSA-N
XLogP3.99
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene
CID 107089041
5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676542
2-(2-bromophenoxy)-1-methyl-3-nitrobenzene
CID 113333873
ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate
CID 40547203
3-(bromomethyl)-2-(2,3,5-trimethylphenoxy)pyridine
CID 114057025
1-[5-(2-methyl-6-nitrophenoxy)-2-pyridinyl]ethanamine
CID 83123552
1-[5-(2-methyl-6-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 115940584
2-[4-(4-methylphenoxy)phenoxy]-3-nitropyridine
CID 24632876
1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene
CID 104863830
2-(3,5-dimethylphenoxy)-3-nitropyridine
CID 12675961
3-bromo-2-(2-nitrophenoxy)pyridine
CID 61373940
1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene
CID 115956758

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine?
The IUPAC name of 3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine (CID 114057069) is 3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine.
What is the SMILES notation for 3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine?
The canonical SMILES for 3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine is Cc1cccc([N+](=O)[O-])c1Oc1ncccc1CBr.
What is the InChIKey of 3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine?
The InChIKey is JIEJKUYDVXBCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-9-4-2-6-11(16(17)18)12(9)19-13-10(8-14)5-3-7-15-13/h2-7H,8H2,1H3.
What are the key properties of 3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine?
3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine has a molecular weight of 323.15 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine is sourced from PubChem (CID 114057069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).