4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide

C23H23N5O8 — CID 88796241

IUPAC4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide
SMILESCC(=O)CC(=O)Nc1ccccc1.Nc1ccc(OCOc2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O6.C10H11NO2/c14-10-3-1-8(5-12(10)16(18)19)22-7-23-9-2-4-11(15)13(6-9)17(20)21;1-8(12)7-10(13)11-9-5-3-2-4-6-9/h1-6H,7,14-15H2;2-6H,7H2,1H3,(H,11,13)
InChIKeyFUVIFFIRUMBSEK-UHFFFAOYSA-N
MW497.46 g/mol
LogP3.69
Rot. Bonds9

About 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide

4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide (PubChem CID 88796241) has the molecular formula C23H23N5O8 and a molecular weight of 497.46 g/mol. Its IUPAC name is 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide
PubChem CID88796241
Molecular FormulaC23H23N5O8
Molecular Weight497.46 g/mol
Exact Mass497.15
IUPAC Name4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide
SMILESCC(=O)CC(=O)Nc1ccccc1.Nc1ccc(OCOc2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O6.C10H11NO2/c14-10-3-1-8(5-12(10)16(18)19)22-7-23-9-2-4-11(15)13(6-9)17(20)21;1-8(12)7-10(13)11-9-5-3-2-4-6-9/h1-6H,7,14-15H2;2-6H,7H2,1H3,(H,11,13)
InChIKeyFUVIFFIRUMBSEK-UHFFFAOYSA-N
XLogP3.69
TPSA202.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;1-(2-aminophenoxy)pentane-2,4-dione
CID 88800356
3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide
CID 154192210
N-(3-amino-4-nitrophenyl)-3-oxobutanamide
CID 58722529
3-oxo-N-phenylbutanamide
CID 161275903
2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide
CID 158109560
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677
2-nitro-4-(2-phenylsulfanylethoxy)aniline
CID 21496502
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
N-(4-amino-3-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 23464321
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate
CID 169471978

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide?
The IUPAC name of 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide (CID 88796241) is 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide.
What is the SMILES notation for 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide?
The canonical SMILES for 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide is CC(=O)CC(=O)Nc1ccccc1.Nc1ccc(OCOc2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide?
The InChIKey is FUVIFFIRUMBSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O6.C10H11NO2/c14-10-3-1-8(5-12(10)16(18)19)22-7-23-9-2-4-11(15)13(6-9)17(20)21;1-8(12)7-10(13)11-9-5-3-2-4-6-9/h1-6H,7,14-15H2;2-6H,7H2,1H3,(H,11,13).
What are the key properties of 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide?
4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide has a molecular weight of 497.46 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-nitrophenoxy)methoxy]-2-nitroaniline;3-oxo-N-phenylbutanamide is sourced from PubChem (CID 88796241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).