3-(2,6-dimethoxyphenoxy)-5-nitroaniline

C14H14N2O5 — CID 80865638

IUPAC3-(2,6-dimethoxyphenoxy)-5-nitroaniline
SMILESCOc1cccc(OC)c1Oc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5/c1-19-12-4-3-5-13(20-2)14(12)21-11-7-9(15)6-10(8-11)16(17)18/h3-8H,15H2,1-2H3
InChIKeyLJEXBPMILXLOHG-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.99
Rot. Bonds5

About 3-(2,6-dimethoxyphenoxy)-5-nitroaniline

3-(2,6-dimethoxyphenoxy)-5-nitroaniline (PubChem CID 80865638) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenoxy)-5-nitroaniline.

Molecular Properties

Compound Name3-(2,6-dimethoxyphenoxy)-5-nitroaniline
PubChem CID80865638
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name3-(2,6-dimethoxyphenoxy)-5-nitroaniline
SMILESCOc1cccc(OC)c1Oc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5/c1-19-12-4-3-5-13(20-2)14(12)21-11-7-9(15)6-10(8-11)16(17)18/h3-8H,15H2,1-2H3
InChIKeyLJEXBPMILXLOHG-UHFFFAOYSA-N
XLogP2.99
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.99
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-ethylphenoxy)-5-nitroaniline
CID 80875741
3-(2-bromo-6-nitrophenoxy)-5-nitroaniline
CID 81496661
3,5-bis(2-methoxy-4-nitrophenoxy)aniline
CID 87090189
3-(2,6-dimethoxyphenoxy)aniline
CID 57089933
3-nitro-5-quinolin-8-yloxyaniline
CID 80874690
3-(2,6-dimethoxyphenoxy)-5-ethoxyaniline
CID 80752576
3-(4-iodophenoxy)-5-nitroaniline
CID 5057933
3-nitro-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 80877774
3-(3,4-dichlorophenoxy)-5-nitroaniline
CID 80874924
4-(3-amino-5-nitrophenoxy)benzoic acid
CID 174260769
2-(3-methoxyphenoxy)-1,3-dimethyl-5-nitrobenzene
CID 152649454
1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine
CID 168603764

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenoxy)-5-nitroaniline?
The IUPAC name of 3-(2,6-dimethoxyphenoxy)-5-nitroaniline (CID 80865638) is 3-(2,6-dimethoxyphenoxy)-5-nitroaniline.
What is the SMILES notation for 3-(2,6-dimethoxyphenoxy)-5-nitroaniline?
The canonical SMILES for 3-(2,6-dimethoxyphenoxy)-5-nitroaniline is COc1cccc(OC)c1Oc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,6-dimethoxyphenoxy)-5-nitroaniline?
The InChIKey is LJEXBPMILXLOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-19-12-4-3-5-13(20-2)14(12)21-11-7-9(15)6-10(8-11)16(17)18/h3-8H,15H2,1-2H3.
What are the key properties of 3-(2,6-dimethoxyphenoxy)-5-nitroaniline?
3-(2,6-dimethoxyphenoxy)-5-nitroaniline has a molecular weight of 290.28 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxyphenoxy)-5-nitroaniline is sourced from PubChem (CID 80865638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).