4-(2,6-dimethylphenoxy)-2-nitroaniline

C14H14N2O3 — CID 58017485

IUPAC4-(2,6-dimethylphenoxy)-2-nitroaniline
SMILESCc1cccc(C)c1Oc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O3/c1-9-4-3-5-10(2)14(9)19-11-6-7-12(15)13(8-11)16(17)18/h3-8H,15H2,1-2H3
InChIKeyWTILMEPRJKCNGY-UHFFFAOYSA-N
MW258.28 g/mol
LogP3.59
Rot. Bonds3

About 4-(2,6-dimethylphenoxy)-2-nitroaniline

4-(2,6-dimethylphenoxy)-2-nitroaniline (PubChem CID 58017485) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-(2,6-dimethylphenoxy)-2-nitroaniline.

Molecular Properties

Compound Name4-(2,6-dimethylphenoxy)-2-nitroaniline
PubChem CID58017485
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name4-(2,6-dimethylphenoxy)-2-nitroaniline
SMILESCc1cccc(C)c1Oc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O3/c1-9-4-3-5-10(2)14(9)19-11-6-7-12(15)13(8-11)16(17)18/h3-8H,15H2,1-2H3
InChIKeyWTILMEPRJKCNGY-UHFFFAOYSA-N
XLogP3.59
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.59
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

3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine
CID 69307177
4-(4-fluorophenoxy)-2-nitroaniline
CID 142716049
5-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662448
2-[4-(bromomethyl)-3-methylphenoxy]-1-methyl-3-nitrobenzene
CID 107089041
[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate
CID 91189876
[3-(2-methyl-6-nitrophenoxy)phenyl]methanol
CID 115553970
4-(difluoromethoxy)-2-nitroaniline
CID 15906034
2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide
CID 158109560
2-(3-methoxyphenoxy)-1,3-dimethyl-5-nitrobenzene
CID 152649454
1-fluoro-3-methyl-2-(4-nitrophenoxy)benzene
CID 22137953
5-(2-chloro-6-nitrophenoxy)-2-nitroaniline
CID 107719254
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenoxy)-2-nitroaniline?
The IUPAC name of 4-(2,6-dimethylphenoxy)-2-nitroaniline (CID 58017485) is 4-(2,6-dimethylphenoxy)-2-nitroaniline.
What is the SMILES notation for 4-(2,6-dimethylphenoxy)-2-nitroaniline?
The canonical SMILES for 4-(2,6-dimethylphenoxy)-2-nitroaniline is Cc1cccc(C)c1Oc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,6-dimethylphenoxy)-2-nitroaniline?
The InChIKey is WTILMEPRJKCNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9-4-3-5-10(2)14(9)19-11-6-7-12(15)13(8-11)16(17)18/h3-8H,15H2,1-2H3.
What are the key properties of 4-(2,6-dimethylphenoxy)-2-nitroaniline?
4-(2,6-dimethylphenoxy)-2-nitroaniline has a molecular weight of 258.28 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenoxy)-2-nitroaniline is sourced from PubChem (CID 58017485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).