N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate

C55H59F2N11O18 — CID 158048700

About N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate

N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate (PubChem CID 158048700) has the molecular formula C55H59F2N11O18 and a molecular weight of 1200.13 g/mol. Its IUPAC name is N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate.

Molecular Properties

• Compound Name: N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate
• PubChem CID: 158048700
• Molecular Formula: C55H59F2N11O18
• Molecular Weight: 1200.13 g/mol
• Exact Mass: 1199.40
• IUPAC Name: N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate
• SMILES: CC(=O)Nc1cc(C(C)=O)ccc1N.CC(=O)Nc1cc(C(C)=O)ccc1[N+](=O)[O-].CC(=O)c1ccc([N+](=O)[O-])c(F)c1.CC(=O)c1ccc([N+](=O)[O-])c(N)c1.CCn1c(C)nc2cc(C(C)=O)ccc21.N.O.O=C(O)c1ccc([N+](=O)[O-])c(F)c1
• InChI: InChI=1S/C12H14N2O.C10H10N2O4.C10H12N2O2.C8H6FNO3.C8H8N2O3.C7H4FNO4.H3N.H2O/c1-4-14-9(3)13-11-7-10(8(2)15)5-6-12(11)14;1-6(13)8-3-4-10(12(15)16)9(5-8)11-7(2)14;1-6(13)8-3-4-9(11)10(5-8)12-7(2)14;2*1-5(11)6-2-3-8(10(12)13)7(9)4-6;8-5-3-4(7(10)11)1-2-6(5)9(12)13;;/h5-7H,4H2,1-3H3;3-5H,1-2H3,(H,11,14);3-5H,11H2,1-2H3,(H,12,14);2-4H,1H3;2-4H,9H2,1H3;1-3H,(H,10,11);1H3;1H2
• InChIKey: RFPOWUSWMPWYEA-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 489.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1200.13
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate?

The IUPAC name of N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate (CID 158048700) is N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate.

What is the SMILES notation for N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate?

The canonical SMILES for N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate is CC(=O)Nc1cc(C(C)=O)ccc1N.CC(=O)Nc1cc(C(C)=O)ccc1[N+](=O)[O-].CC(=O)c1ccc([N+](=O)[O-])c(F)c1.CC(=O)c1ccc([N+](=O)[O-])c(N)c1.CCn1c(C)nc2cc(C(C)=O)ccc21.N.O.O=C(O)c1ccc([N+](=O)[O-])c(F)c1.

What is the InChIKey of N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate?

The InChIKey is RFPOWUSWMPWYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.C10H10N2O4.C10H12N2O2.C8H6FNO3.C8H8N2O3.C7H4FNO4.H3N.H2O/c1-4-14-9(3)13-11-7-10(8(2)15)5-6-12(11)14;1-6(13)8-3-4-10(12(15)16)9(5-8)11-7(2)14;1-6(13)8-3-4-9(11)10(5-8)12-7(2)14;2*1-5(11)6-2-3-8(10(12)13)7(9)4-6;8-5-3-4(7(10)11)1-2-6(5)9(12)13;;/h5-7H,4H2,1-3H3;3-5H,1-2H3,(H,11,14);3-5H,11H2,1-2H3,(H,12,14);2-4H,1H3;2-4H,9H2,1H3;1-3H,(H,10,11);1H3;1H2.

What are the key properties of N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate?

N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate has a molecular weight of 1200.13 g/mol, XLogP of 9.84, 13 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate is sourced from PubChem (CID 158048700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).