2-(3,4-dimethylphenoxy)-5-nitroaniline

C14H14N2O3 — CID 62507482

IUPAC2-(3,4-dimethylphenoxy)-5-nitroaniline
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])cc2N)cc1C
InChIInChI=1S/C14H14N2O3/c1-9-3-5-12(7-10(9)2)19-14-6-4-11(16(17)18)8-13(14)15/h3-8H,15H2,1-2H3
InChIKeyWJVBTTMUXDLPPW-UHFFFAOYSA-N
MW258.28 g/mol
LogP3.59
Rot. Bonds3

About 2-(3,4-dimethylphenoxy)-5-nitroaniline

2-(3,4-dimethylphenoxy)-5-nitroaniline (PubChem CID 62507482) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-5-nitroaniline.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-5-nitroaniline
PubChem CID62507482
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-(3,4-dimethylphenoxy)-5-nitroaniline
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])cc2N)cc1C
InChIInChI=1S/C14H14N2O3/c1-9-3-5-12(7-10(9)2)19-14-6-4-11(16(17)18)8-13(14)15/h3-8H,15H2,1-2H3
InChIKeyWJVBTTMUXDLPPW-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

2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline
CID 107722583
2-(3,4-difluorophenoxy)-5-nitroaniline
CID 62506985
2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652
2-(4-chloro-3-ethylphenoxy)-5-nitroaniline
CID 63458584
2-(3-bromo-4-fluorophenoxy)-5-nitroaniline
CID 83233807
2-(4-chloro-2-methylphenoxy)-5-nitroaniline
CID 62508306
2-(3-fluorophenoxy)-5-nitroaniline
CID 55079751
5-tert-butyl-2-(4-nitrophenoxy)aniline
CID 8002852
2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
CID 81282527
4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile
CID 81273441
5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
CID 62507654
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-5-nitroaniline?
The IUPAC name of 2-(3,4-dimethylphenoxy)-5-nitroaniline (CID 62507482) is 2-(3,4-dimethylphenoxy)-5-nitroaniline.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-5-nitroaniline?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-5-nitroaniline is Cc1ccc(Oc2ccc([N+](=O)[O-])cc2N)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-5-nitroaniline?
The InChIKey is WJVBTTMUXDLPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9-3-5-12(7-10(9)2)19-14-6-4-11(16(17)18)8-13(14)15/h3-8H,15H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-5-nitroaniline?
2-(3,4-dimethylphenoxy)-5-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 2-(3,4-dimethylphenoxy)-5-nitroaniline is sourced from PubChem (CID 62507482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).