3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide

C12H14N4O3 — CID 115426279

IUPAC3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
SMILESCC(C)(CN)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H14N4O3/c1-12(2,7-14)11(17)15-10-4-3-9(16(18)19)5-8(10)6-13/h3-5H,7,14H2,1-2H3,(H,15,17)
InChIKeyBOFMCDMEUDZFRG-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.39
Rot. Bonds4

About 3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide

3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide (PubChem CID 115426279) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
PubChem CID115426279
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
SMILESCC(C)(CN)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H14N4O3/c1-12(2,7-14)11(17)15-10-4-3-9(16(18)19)5-8(10)6-13/h3-5H,7,14H2,1-2H3,(H,15,17)
InChIKeyBOFMCDMEUDZFRG-UHFFFAOYSA-N
XLogP1.39
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.39
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

N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
N-(2-cyano-4-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103028928
N-(2-cyano-4-nitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 14577518
2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide
CID 78907414
3-amino-2,2-dimethyl-N-(4-nitrophenyl)propanamide
CID 113307498
4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide
CID 81075952
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
CID 61174424
3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 55246953
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide
CID 107144173
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide?
The IUPAC name of 3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide (CID 115426279) is 3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide.
What is the SMILES notation for 3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide?
The canonical SMILES for 3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide is CC(C)(CN)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide?
The InChIKey is BOFMCDMEUDZFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-12(2,7-14)11(17)15-10-4-3-9(16(18)19)5-8(10)6-13/h3-5H,7,14H2,1-2H3,(H,15,17).
What are the key properties of 3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide?
3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide has a molecular weight of 262.27 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 115426279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).