3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline

C12H10ClN3O3 — CID 80877347

IUPAC3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline
SMILESCNc1cccc(Oc2cncc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN3O3/c1-14-10-3-2-4-11(12(10)16(17)18)19-9-5-8(13)6-15-7-9/h2-7,14H,1H3
InChIKeyBOADHPHWJQFICI-UHFFFAOYSA-N
MW279.68 g/mol
LogP3.48
Rot. Bonds4

About 3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline

3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline (PubChem CID 80877347) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline
PubChem CID80877347
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline
SMILESCNc1cccc(Oc2cncc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN3O3/c1-14-10-3-2-4-11(12(10)16(17)18)19-9-5-8(13)6-15-7-9/h2-7,14H,1H3
InChIKeyBOADHPHWJQFICI-UHFFFAOYSA-N
XLogP3.48
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 53.48
H-Bond Donors ≤ 51
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

3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline
CID 80881578
3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline
CID 80879549
3-bromo-5-(3-chloro-2-nitrophenoxy)pyridine
CID 104835429
3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline
CID 81346030
[3-(3,4-dichlorophenoxy)-2-nitrophenyl]hydrazine
CID 80920158
2-[3-(methylamino)-2-nitrophenoxy]benzonitrile
CID 80863160
3-chloro-5-(2-methoxy-4-nitrophenoxy)pyridine;ethane
CID 143108320
3-(3-chloro-2-nitrophenoxy)pyridine
CID 104835355
[3-(4-chloro-2-methylphenoxy)-2-nitrophenyl]hydrazine
CID 80916758
2-[(5-chloro-3-pyridinyl)oxy]-5-nitrobenzonitrile
CID 22148825
3-hexoxy-N-methyl-2-nitroaniline
CID 80860852
3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine
CID 2801118

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline?
The IUPAC name of 3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline (CID 80877347) is 3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline.
What is the SMILES notation for 3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline?
The canonical SMILES for 3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline is CNc1cccc(Oc2cncc(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline?
The InChIKey is BOADHPHWJQFICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c1-14-10-3-2-4-11(12(10)16(17)18)19-9-5-8(13)6-15-7-9/h2-7,14H,1H3.
What are the key properties of 3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline?
3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline has a molecular weight of 279.68 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline is sourced from PubChem (CID 80877347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).