2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide

C26H22N4O7 — CID 158109560

IUPAC2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide
SMILESCC(=O)Nc1ccc(Oc2ccccc2)cc1[N+](=O)[O-].Nc1ccc(Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4.C12H10N2O3/c1-10(17)15-13-8-7-12(9-14(13)16(18)19)20-11-5-3-2-4-6-11;13-11-7-6-10(8-12(11)14(15)16)17-9-4-2-1-3-5-9/h2-9H,1H3,(H,15,17);1-8H,13H2
InChIKeyFQGIRBYMZZOFHO-UHFFFAOYSA-N
MW502.48 g/mol
LogP6.31
Rot. Bonds7

About 2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide

2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide (PubChem CID 158109560) has the molecular formula C26H22N4O7 and a molecular weight of 502.48 g/mol. Its IUPAC name is 2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide
PubChem CID158109560
Molecular FormulaC26H22N4O7
Molecular Weight502.48 g/mol
Exact Mass502.15
IUPAC Name2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide
SMILESCC(=O)Nc1ccc(Oc2ccccc2)cc1[N+](=O)[O-].Nc1ccc(Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4.C12H10N2O3/c1-10(17)15-13-8-7-12(9-14(13)16(18)19)20-11-5-3-2-4-6-11;13-11-7-6-10(8-12(11)14(15)16)17-9-4-2-1-3-5-9/h2-9H,1H3,(H,15,17);1-8H,13H2
InChIKeyFQGIRBYMZZOFHO-UHFFFAOYSA-N
XLogP6.31
TPSA159.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.48
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide
CID 142761150
N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide
CID 3094461
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 42012447
N-(4-ethoxy-2-nitrophenyl)-2-(4-phenoxyphenoxy)propanamide
CID 18837892
4-(4-fluorophenoxy)-2-nitroaniline
CID 142716049
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide
CID 88796241
2-nitro-4-phenoxyphenol
CID 10775849
2-(2-acetamidophenoxy)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 7867384
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233372
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7729363

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide?
The IUPAC name of 2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide (CID 158109560) is 2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide is CC(=O)Nc1ccc(Oc2ccccc2)cc1[N+](=O)[O-].Nc1ccc(Oc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide?
The InChIKey is FQGIRBYMZZOFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4.C12H10N2O3/c1-10(17)15-13-8-7-12(9-14(13)16(18)19)20-11-5-3-2-4-6-11;13-11-7-6-10(8-12(11)14(15)16)17-9-4-2-1-3-5-9/h2-9H,1H3,(H,15,17);1-8H,13H2.
What are the key properties of 2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide?
2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide has a molecular weight of 502.48 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide is sourced from PubChem (CID 158109560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).