3-(5-methyl-2-nitrophenoxy)-2-nitroaniline

C13H11N3O5 — CID 80879136

IUPAC3-(5-methyl-2-nitrophenoxy)-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(Oc2cccc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O5/c1-8-5-6-10(15(17)18)12(7-8)21-11-4-2-3-9(14)13(11)16(19)20/h2-7H,14H2,1H3
InChIKeyMVHWQYBPNIIDQH-UHFFFAOYSA-N
MW289.25 g/mol
LogP3.19
Rot. Bonds4

About 3-(5-methyl-2-nitrophenoxy)-2-nitroaniline

3-(5-methyl-2-nitrophenoxy)-2-nitroaniline (PubChem CID 80879136) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3-(5-methyl-2-nitrophenoxy)-2-nitroaniline.

Molecular Properties

Compound Name3-(5-methyl-2-nitrophenoxy)-2-nitroaniline
PubChem CID80879136
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name3-(5-methyl-2-nitrophenoxy)-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(Oc2cccc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O5/c1-8-5-6-10(15(17)18)12(7-8)21-11-4-2-3-9(14)13(11)16(19)20/h2-7H,14H2,1H3
InChIKeyMVHWQYBPNIIDQH-UHFFFAOYSA-N
XLogP3.19
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-(2-methyl-3-nitrophenoxy)-2-nitroaniline
CID 80875915
2-nitro-3-(2,4,5-trichlorophenoxy)aniline
CID 80863372
2-(2-bromophenoxy)-4-methyl-1-nitrobenzene
CID 75356396
[2-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 54915748
1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 61030650
(1S)-1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 78937798
3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline
CID 80863111
3-(2-fluorophenoxy)-2-nitroaniline
CID 80864284
2-nitro-3-(2,3,6-trimethylphenoxy)aniline
CID 80875148
6-(5-methyl-2-nitrophenoxy)-5-nitropyridin-2-amine
CID 80879134
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
CID 62516355
(1R)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 78941825

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-nitrophenoxy)-2-nitroaniline?
The IUPAC name of 3-(5-methyl-2-nitrophenoxy)-2-nitroaniline (CID 80879136) is 3-(5-methyl-2-nitrophenoxy)-2-nitroaniline.
What is the SMILES notation for 3-(5-methyl-2-nitrophenoxy)-2-nitroaniline?
The canonical SMILES for 3-(5-methyl-2-nitrophenoxy)-2-nitroaniline is Cc1ccc([N+](=O)[O-])c(Oc2cccc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of 3-(5-methyl-2-nitrophenoxy)-2-nitroaniline?
The InChIKey is MVHWQYBPNIIDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-8-5-6-10(15(17)18)12(7-8)21-11-4-2-3-9(14)13(11)16(19)20/h2-7H,14H2,1H3.
What are the key properties of 3-(5-methyl-2-nitrophenoxy)-2-nitroaniline?
3-(5-methyl-2-nitrophenoxy)-2-nitroaniline has a molecular weight of 289.25 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-nitrophenoxy)-2-nitroaniline is sourced from PubChem (CID 80879136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).