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

C12H13N3O3 — CID 23826376

IUPACN-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H13N3O3/c1-12(2,3)11(16)14-10-5-4-9(15(17)18)6-8(10)7-13/h4-6H,1-3H3,(H,14,16)
InChIKeyUGFJBSDLCDCCQE-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.45
Rot. Bonds2

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

N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide (PubChem CID 23826376) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
PubChem CID23826376
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC NameN-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H13N3O3/c1-12(2,3)11(16)14-10-5-4-9(15(17)18)6-8(10)7-13/h4-6H,1-3H3,(H,14,16)
InChIKeyUGFJBSDLCDCCQE-UHFFFAOYSA-N
XLogP2.45
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-2-methylpropanamide
CID 103028928
3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 115426279
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
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
N-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide
CID 90513127
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461
6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid
CID 60941407
4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide
CID 81075952
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
CID 61174424
N-(2-cyano-4-nitrophenyl)-2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]-2-methylpropanamide
CID 121076332

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide (CID 23826376) is N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide?
The InChIKey is UGFJBSDLCDCCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-12(2,3)11(16)14-10-5-4-9(15(17)18)6-8(10)7-13/h4-6H,1-3H3,(H,14,16).
What are the key properties of N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide?
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide has a molecular weight of 247.25 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 23826376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).