2-nitro-3-(2,3,6-trimethylphenoxy)aniline

C15H16N2O3 — CID 80875148

IUPAC2-nitro-3-(2,3,6-trimethylphenoxy)aniline
SMILESCc1ccc(C)c(Oc2cccc(N)c2[N+](=O)[O-])c1C
InChIInChI=1S/C15H16N2O3/c1-9-7-8-10(2)15(11(9)3)20-13-6-4-5-12(16)14(13)17(18)19/h4-8H,16H2,1-3H3
InChIKeyWRYNQGDUJPGTQT-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.89
Rot. Bonds3

About 2-nitro-3-(2,3,6-trimethylphenoxy)aniline

2-nitro-3-(2,3,6-trimethylphenoxy)aniline (PubChem CID 80875148) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-nitro-3-(2,3,6-trimethylphenoxy)aniline.

Molecular Properties

Compound Name2-nitro-3-(2,3,6-trimethylphenoxy)aniline
PubChem CID80875148
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-nitro-3-(2,3,6-trimethylphenoxy)aniline
SMILESCc1ccc(C)c(Oc2cccc(N)c2[N+](=O)[O-])c1C
InChIInChI=1S/C15H16N2O3/c1-9-7-8-10(2)15(11(9)3)20-13-6-4-5-12(16)14(13)17(18)19/h4-8H,16H2,1-3H3
InChIKeyWRYNQGDUJPGTQT-UHFFFAOYSA-N
XLogP3.89
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(3-fluoro-2-nitrophenoxy)-1,3,4-trimethylbenzene
CID 62663992
3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline
CID 80863111
3-(2-methyl-3-nitrophenoxy)-2-nitroaniline
CID 80875915
3-(5-methyl-2-nitrophenoxy)-2-nitroaniline
CID 80879136
3-(2-fluorophenoxy)-2-nitroaniline
CID 80864284
3-(4-chlorophenoxy)-2-nitroaniline
CID 80864379
2-nitro-3-(2,4,5-trichlorophenoxy)aniline
CID 80863372
3-(methoxymethoxy)-2-nitroaniline
CID 91619111
3-(2-methylpropoxy)-2-nitroaniline
CID 80860372
3-(2-ethoxyethoxy)-2-nitroaniline
CID 80858319
4-methyl-3-nitrobenzene-1,2-diamine
CID 3639343
5-nitro-6-(2,3,6-trimethylphenoxy)pyridin-2-amine
CID 80874556

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(2,3,6-trimethylphenoxy)aniline?
The IUPAC name of 2-nitro-3-(2,3,6-trimethylphenoxy)aniline (CID 80875148) is 2-nitro-3-(2,3,6-trimethylphenoxy)aniline.
What is the SMILES notation for 2-nitro-3-(2,3,6-trimethylphenoxy)aniline?
The canonical SMILES for 2-nitro-3-(2,3,6-trimethylphenoxy)aniline is Cc1ccc(C)c(Oc2cccc(N)c2[N+](=O)[O-])c1C.
What is the InChIKey of 2-nitro-3-(2,3,6-trimethylphenoxy)aniline?
The InChIKey is WRYNQGDUJPGTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-9-7-8-10(2)15(11(9)3)20-13-6-4-5-12(16)14(13)17(18)19/h4-8H,16H2,1-3H3.
What are the key properties of 2-nitro-3-(2,3,6-trimethylphenoxy)aniline?
2-nitro-3-(2,3,6-trimethylphenoxy)aniline has a molecular weight of 272.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(2,3,6-trimethylphenoxy)aniline is sourced from PubChem (CID 80875148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).