2-nitro-3-(2,4,5-trichlorophenoxy)aniline

C12H7Cl3N2O3 — CID 80863372

IUPAC2-nitro-3-(2,4,5-trichlorophenoxy)aniline
SMILESNc1cccc(Oc2cc(Cl)c(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H7Cl3N2O3/c13-6-4-8(15)11(5-7(6)14)20-10-3-1-2-9(16)12(10)17(18)19/h1-5H,16H2
InChIKeyBWYGPENNKHMDHY-UHFFFAOYSA-N
MW333.56 g/mol
LogP4.93
Rot. Bonds3

About 2-nitro-3-(2,4,5-trichlorophenoxy)aniline

2-nitro-3-(2,4,5-trichlorophenoxy)aniline (PubChem CID 80863372) has the molecular formula C12H7Cl3N2O3 and a molecular weight of 333.56 g/mol. Its IUPAC name is 2-nitro-3-(2,4,5-trichlorophenoxy)aniline.

Molecular Properties

Compound Name2-nitro-3-(2,4,5-trichlorophenoxy)aniline
PubChem CID80863372
Molecular FormulaC12H7Cl3N2O3
Molecular Weight333.56 g/mol
Exact Mass331.95
IUPAC Name2-nitro-3-(2,4,5-trichlorophenoxy)aniline
SMILESNc1cccc(Oc2cc(Cl)c(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H7Cl3N2O3/c13-6-4-8(15)11(5-7(6)14)20-10-3-1-2-9(16)12(10)17(18)19/h1-5H,16H2
InChIKeyBWYGPENNKHMDHY-UHFFFAOYSA-N
XLogP4.93
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-(5-methyl-2-nitrophenoxy)-2-nitroaniline
CID 80879136
3-(4-chlorophenoxy)-2-nitroaniline
CID 80864379
3-(4-chloro-2,6-dimethylphenoxy)-2-nitroaniline
CID 80863111
3-(2-fluorophenoxy)-2-nitroaniline
CID 80864284
3-(2-methyl-3-nitrophenoxy)-2-nitroaniline
CID 80875915
[3-(2-chloro-5-methylphenoxy)-2-nitrophenyl]hydrazine
CID 80916452
2-nitro-3-(2,3,6-trimethylphenoxy)aniline
CID 80875148
3,5-dichloro-6-(3-methyl-2-nitrophenoxy)pyridin-2-amine
CID 102760816
1-(2-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665251
2-(3-chloro-2-nitrophenoxy)benzamide
CID 104835314
3-(4-bromo-2-chlorophenoxy)-2-nitrobenzoic acid
CID 115541000
[3-(2-chloro-4-fluorophenoxy)-2-nitrophenyl]hydrazine
CID 80918331

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(2,4,5-trichlorophenoxy)aniline?
The IUPAC name of 2-nitro-3-(2,4,5-trichlorophenoxy)aniline (CID 80863372) is 2-nitro-3-(2,4,5-trichlorophenoxy)aniline.
What is the SMILES notation for 2-nitro-3-(2,4,5-trichlorophenoxy)aniline?
The canonical SMILES for 2-nitro-3-(2,4,5-trichlorophenoxy)aniline is Nc1cccc(Oc2cc(Cl)c(Cl)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-(2,4,5-trichlorophenoxy)aniline?
The InChIKey is BWYGPENNKHMDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3N2O3/c13-6-4-8(15)11(5-7(6)14)20-10-3-1-2-9(16)12(10)17(18)19/h1-5H,16H2.
What are the key properties of 2-nitro-3-(2,4,5-trichlorophenoxy)aniline?
2-nitro-3-(2,4,5-trichlorophenoxy)aniline has a molecular weight of 333.56 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(2,4,5-trichlorophenoxy)aniline is sourced from PubChem (CID 80863372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).