2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid

C13H15F3N6O6 — CID 171358598

IUPAC2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)N/C(N)=N/CC(=O)Nc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N6O4.C2HF3O2/c1-13-11(19)16-10(12)14-6-9(18)15-7-2-4-8(5-3-7)17(20)21;3-2(4,5)1(6)7/h2-5H,6H2,1H3,(H,15,18)(H4,12,13,14,16,19);(H,6,7)
InChIKeyHXHCJHYPNJWBOI-UHFFFAOYSA-N
MW408.29 g/mol
LogP0.41
Rot. Bonds4

About 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid

2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 171358598) has the molecular formula C13H15F3N6O6 and a molecular weight of 408.29 g/mol. Its IUPAC name is 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID171358598
Molecular FormulaC13H15F3N6O6
Molecular Weight408.29 g/mol
Exact Mass408.10
IUPAC Name2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)N/C(N)=N/CC(=O)Nc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N6O4.C2HF3O2/c1-13-11(19)16-10(12)14-6-9(18)15-7-2-4-8(5-3-7)17(20)21;3-2(4,5)1(6)7/h2-5H,6H2,1H3,(H,15,18)(H4,12,13,14,16,19);(H,6,7)
InChIKeyHXHCJHYPNJWBOI-UHFFFAOYSA-N
XLogP0.41
TPSA189.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 171351235
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 61263044
2-nitro-N-(4-nitrophenyl)acetamide
CID 19743312
ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
CID 19578777
2-[[amino-(4-methylanilino)methylidene]amino]-N-phenylacetamide
CID 111073641
nitrobenzene;2,2,2-trifluoroacetic acid
CID 161110469
methyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
CID 7405872
1-(2-methoxyethoxy)-3-(4-nitrophenyl)urea
CID 112696558
3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
CID 119912234

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid (CID 171358598) is 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid is CNC(=O)N/C(N)=N/CC(=O)Nc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HXHCJHYPNJWBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O4.C2HF3O2/c1-13-11(19)16-10(12)14-6-9(18)15-7-2-4-8(5-3-7)17(20)21;3-2(4,5)1(6)7/h2-5H,6H2,1H3,(H,15,18)(H4,12,13,14,16,19);(H,6,7).
What are the key properties of 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid?
2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 408.29 g/mol, XLogP of 0.41, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-nitrophenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171358598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).