3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline

C14H13ClN2O3 — CID 80863111

IUPAC3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline
SMILESCc1cc(Cl)cc(C)c1Oc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3/c1-8-6-10(15)7-9(2)14(8)20-12-5-3-4-11(16)13(12)17(18)19/h3-7H,16H2,1-2H3
InChIKeyBJMPVTHZSSGWRM-UHFFFAOYSA-N
MW292.72 g/mol
LogP4.24
Rot. Bonds3

About 3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline

3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline (PubChem CID 80863111) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline.

Molecular Properties

Compound Name3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline
PubChem CID80863111
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline
SMILESCc1cc(Cl)cc(C)c1Oc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3/c1-8-6-10(15)7-9(2)14(8)20-12-5-3-4-11(16)13(12)17(18)19/h3-7H,16H2,1-2H3
InChIKeyBJMPVTHZSSGWRM-UHFFFAOYSA-N
XLogP4.24
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 54.24
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-nitro-3-(2,3,6-trimethylphenoxy)aniline
CID 80875148
3-(4-chlorophenoxy)-2-nitroaniline
CID 80864379
2-nitro-3-(2,4,5-trichlorophenoxy)aniline
CID 80863372
3-(5-methyl-2-nitrophenoxy)-2-nitroaniline
CID 80879136
3-(2-methyl-3-nitrophenoxy)-2-nitroaniline
CID 80875915
3-(2-fluorophenoxy)-2-nitroaniline
CID 80864284
6-(4-chloro-2,6-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 80862723
[3-(4-chloro-2-methylphenoxy)-2-nitrophenyl]hydrazine
CID 80916758
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836
3,5-dichloro-6-(3-methyl-2-nitrophenoxy)pyridin-2-amine
CID 102760816
2-(3-fluoro-2-nitrophenoxy)-1,3,4-trimethylbenzene
CID 62663992
3-(methoxymethoxy)-2-nitroaniline
CID 91619111

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline?
The IUPAC name of 3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline (CID 80863111) is 3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline.
What is the SMILES notation for 3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline?
The canonical SMILES for 3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline is Cc1cc(Cl)cc(C)c1Oc1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline?
The InChIKey is BJMPVTHZSSGWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-8-6-10(15)7-9(2)14(8)20-12-5-3-4-11(16)13(12)17(18)19/h3-7H,16H2,1-2H3.
What are the key properties of 3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline?
3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline has a molecular weight of 292.72 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline is sourced from PubChem (CID 80863111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).