4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide

C12H14N4O3 — CID 81075952

IUPAC4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide
SMILESCC(CN)CC(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H14N4O3/c1-8(6-13)4-12(17)15-11-3-2-10(16(18)19)5-9(11)7-14/h2-3,5,8H,4,6,13H2,1H3,(H,15,17)
InChIKeyDRKVETFGYBPPRX-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.39
Rot. Bonds5

About 4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide

4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide (PubChem CID 81075952) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide
PubChem CID81075952
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide
SMILESCC(CN)CC(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H14N4O3/c1-8(6-13)4-12(17)15-11-3-2-10(16(18)19)5-9(11)7-14/h2-3,5,8H,4,6,13H2,1H3,(H,15,17)
InChIKeyDRKVETFGYBPPRX-UHFFFAOYSA-N
XLogP1.39
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide
CID 82708856
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
CID 61174424
5-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 82011572
3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 115426279
2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide
CID 78907414
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210
4-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
CID 81075417
6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid
CID 60941407
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide
CID 107144173
3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide
CID 107744282

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide?
The IUPAC name of 4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide (CID 81075952) is 4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide.
What is the SMILES notation for 4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide?
The canonical SMILES for 4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide is CC(CN)CC(=O)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide?
The InChIKey is DRKVETFGYBPPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-8(6-13)4-12(17)15-11-3-2-10(16(18)19)5-9(11)7-14/h2-3,5,8H,4,6,13H2,1H3,(H,15,17).
What are the key properties of 4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide?
4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide has a molecular weight of 262.27 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide is sourced from PubChem (CID 81075952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).