3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium

C11H6Cl2N2O4 — CID 11771054

IUPAC3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cc[n+]([O-])cc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H6Cl2N2O4/c12-7-1-2-10(8(13)5-7)19-11-6-14(16)4-3-9(11)15(17)18/h1-6H
InChIKeyQMMHZFWDFHLURS-UHFFFAOYSA-N
MW301.09 g/mol
LogP3.33
Rot. Bonds3

About 3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium

3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium (PubChem CID 11771054) has the molecular formula C11H6Cl2N2O4 and a molecular weight of 301.09 g/mol. Its IUPAC name is 3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium
PubChem CID11771054
Molecular FormulaC11H6Cl2N2O4
Molecular Weight301.09 g/mol
Exact Mass299.97
IUPAC Name3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cc[n+]([O-])cc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H6Cl2N2O4/c12-7-1-2-10(8(13)5-7)19-11-6-14(16)4-3-9(11)15(17)18/h1-6H
InChIKeyQMMHZFWDFHLURS-UHFFFAOYSA-N
XLogP3.33
TPSA79.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.09
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene
CID 12569011
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
3-chloro-4-(4-chloro-2-nitrophenoxy)aniline
CID 174492960
[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]methanol
CID 81151308
2-(2,2-dichloroethenoxy)-4-(2,4-dichlorophenoxy)-1-nitrobenzene
CID 71395855
1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
CID 62908717
methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate
CID 15057050
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979
4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene
CID 2743856
[2-(2,4-dichlorophenoxy)-6-fluoro-3-nitrophenyl]-trimethylsilane
CID 10738140
5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline
CID 13194931

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium?
The IUPAC name of 3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium (CID 11771054) is 3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium?
The canonical SMILES for 3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium is O=[N+]([O-])c1cc[n+]([O-])cc1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium?
The InChIKey is QMMHZFWDFHLURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N2O4/c12-7-1-2-10(8(13)5-7)19-11-6-14(16)4-3-9(11)15(17)18/h1-6H.
What are the key properties of 3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium?
3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium has a molecular weight of 301.09 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium is sourced from PubChem (CID 11771054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).