2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide

C13H16N4O3 — CID 78907414

IUPAC2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide
SMILESCC(C)(C)NCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H16N4O3/c1-13(2,3)15-8-12(18)16-11-5-4-10(17(19)20)6-9(11)7-14/h4-6,15H,8H2,1-3H3,(H,16,18)
InChIKeyZLNJESRCLOPENE-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.79
Rot. Bonds4

About 2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide

2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide (PubChem CID 78907414) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide
PubChem CID78907414
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide
SMILESCC(C)(C)NCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H16N4O3/c1-13(2,3)15-8-12(18)16-11-5-4-10(17(19)20)6-9(11)7-14/h4-6,15H,8H2,1-3H3,(H,16,18)
InChIKeyZLNJESRCLOPENE-UHFFFAOYSA-N
XLogP1.79
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461
3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 115426279
N-(2-cyano-4-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103028928
N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7892949
6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid
CID 60941407
4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide
CID 81075952
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210
N-(2-cyano-4-nitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 14577518
2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide
CID 47419478

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide?
The IUPAC name of 2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide (CID 78907414) is 2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide is CC(C)(C)NCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide?
The InChIKey is ZLNJESRCLOPENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-13(2,3)15-8-12(18)16-11-5-4-10(17(19)20)6-9(11)7-14/h4-6,15H,8H2,1-3H3,(H,16,18).
What are the key properties of 2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide?
2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide has a molecular weight of 276.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide is sourced from PubChem (CID 78907414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).