3-(4-methyl-2-nitrophenoxy)aniline

C13H12N2O3 — CID 54908905

IUPAC3-(4-methyl-2-nitrophenoxy)aniline
SMILESCc1ccc(Oc2cccc(N)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O3/c1-9-5-6-13(12(7-9)15(16)17)18-11-4-2-3-10(14)8-11/h2-8H,14H2,1H3
InChIKeyIKHGCSSGDJDBHX-UHFFFAOYSA-N
MW244.25 g/mol
LogP3.28
Rot. Bonds3

About 3-(4-methyl-2-nitrophenoxy)aniline

3-(4-methyl-2-nitrophenoxy)aniline (PubChem CID 54908905) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(4-methyl-2-nitrophenoxy)aniline.

Molecular Properties

Compound Name3-(4-methyl-2-nitrophenoxy)aniline
PubChem CID54908905
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name3-(4-methyl-2-nitrophenoxy)aniline
SMILESCc1ccc(Oc2cccc(N)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O3/c1-9-5-6-13(12(7-9)15(16)17)18-11-4-2-3-10(14)8-11/h2-8H,14H2,1H3
InChIKeyIKHGCSSGDJDBHX-UHFFFAOYSA-N
XLogP3.28
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 53.28
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-methoxy-2-nitrophenoxy)aniline
CID 54908684
3-(2-nitrophenoxy)aniline
CID 12638058
3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline
CID 103594291
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
methyl 3-(4-methyl-2-nitrophenoxy)benzoate
CID 133413619
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588
3-(5-chloro-2-nitrophenoxy)aniline
CID 113316446
1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole
CID 133389749
2-(4-methyl-2-nitrophenoxy)pyridin-3-amine
CID 114051805
3-(8-nitroisoquinolin-5-yl)oxyaniline
CID 61027707
5-(2,4-dimethylphenoxy)-2-nitroaniline
CID 13478421
1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene
CID 61312029

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-nitrophenoxy)aniline?
The IUPAC name of 3-(4-methyl-2-nitrophenoxy)aniline (CID 54908905) is 3-(4-methyl-2-nitrophenoxy)aniline.
What is the SMILES notation for 3-(4-methyl-2-nitrophenoxy)aniline?
The canonical SMILES for 3-(4-methyl-2-nitrophenoxy)aniline is Cc1ccc(Oc2cccc(N)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-methyl-2-nitrophenoxy)aniline?
The InChIKey is IKHGCSSGDJDBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-9-5-6-13(12(7-9)15(16)17)18-11-4-2-3-10(14)8-11/h2-8H,14H2,1H3.
What are the key properties of 3-(4-methyl-2-nitrophenoxy)aniline?
3-(4-methyl-2-nitrophenoxy)aniline has a molecular weight of 244.25 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-nitrophenoxy)aniline is sourced from PubChem (CID 54908905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).