2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide

C11H16N4O3 — CID 80792422

IUPAC2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-7(2)14-10(16)6-13-9-5-3-4-8(12)11(9)15(17)18/h3-5,7,13H,6,12H2,1-2H3,(H,14,16)
InChIKeyYJRGLSZVCADYDS-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.11
Rot. Bonds5

About 2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide

2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide (PubChem CID 80792422) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide
PubChem CID80792422
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-7(2)14-10(16)6-13-9-5-3-4-8(12)11(9)15(17)18/h3-5,7,13H,6,12H2,1-2H3,(H,14,16)
InChIKeyYJRGLSZVCADYDS-UHFFFAOYSA-N
XLogP1.11
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(3-hydrazinyl-2-nitroanilino)-N-propan-2-ylacetamide
CID 80907483
2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115542190
2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 115993428
5-(3-amino-2-nitroanilino)pentan-2-ol
CID 106138135
3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine
CID 80770797
1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107159557
3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 104830497
3-[2-(3-amino-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83117237
2-(3-amino-2-nitroanilino)-N-ethylpropanamide
CID 80801017
3-N-(4-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80782613
2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide
CID 104836081
2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine
CID 21278587

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide?
The IUPAC name of 2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide (CID 80792422) is 2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide is CC(C)NC(=O)CNc1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide?
The InChIKey is YJRGLSZVCADYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-7(2)14-10(16)6-13-9-5-3-4-8(12)11(9)15(17)18/h3-5,7,13H,6,12H2,1-2H3,(H,14,16).
What are the key properties of 2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide?
2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide has a molecular weight of 252.27 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide is sourced from PubChem (CID 80792422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).