2-cyano-N-(4-cyano-2-nitrophenyl)propanamide

C11H8N4O3 — CID 107856935

IUPAC2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
SMILESCC(C#N)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N4O3/c1-7(5-12)11(16)14-9-3-2-8(6-13)4-10(9)15(17)18/h2-4,7H,1H3,(H,14,16)
InChIKeySWDHOUHUEXHGEX-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.56
Rot. Bonds3

About 2-cyano-N-(4-cyano-2-nitrophenyl)propanamide

2-cyano-N-(4-cyano-2-nitrophenyl)propanamide (PubChem CID 107856935) has the molecular formula C11H8N4O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is 2-cyano-N-(4-cyano-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
PubChem CID107856935
Molecular FormulaC11H8N4O3
Molecular Weight244.21 g/mol
Exact Mass244.06
IUPAC Name2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
SMILESCC(C#N)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N4O3/c1-7(5-12)11(16)14-9-3-2-8(6-13)4-10(9)15(17)18/h2-4,7H,1H3,(H,14,16)
InChIKeySWDHOUHUEXHGEX-UHFFFAOYSA-N
XLogP1.56
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.56
H-Bond Donors ≤ 51
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-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide
CID 78965252
(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide
CID 104903546
2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
CID 78965671
3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide
CID 106112938
3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea
CID 116656212
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410
(2S)-2-(4-cyano-2-nitroanilino)-N-cyclopentylpropanamide
CID 94795882
(2R)-2-(4-cyano-2-nitroanilino)-N-cyclopentylpropanamide
CID 94795883
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
N-(4-hydroxy-2-nitrophenyl)-2-methylpropanamide
CID 64592033
4-(3,5-dimethylanilino)-3-nitrobenzonitrile
CID 47115334
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-cyano-2-nitrophenyl)propanamide?
The IUPAC name of 2-cyano-N-(4-cyano-2-nitrophenyl)propanamide (CID 107856935) is 2-cyano-N-(4-cyano-2-nitrophenyl)propanamide.
What is the SMILES notation for 2-cyano-N-(4-cyano-2-nitrophenyl)propanamide?
The canonical SMILES for 2-cyano-N-(4-cyano-2-nitrophenyl)propanamide is CC(C#N)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-cyano-N-(4-cyano-2-nitrophenyl)propanamide?
The InChIKey is SWDHOUHUEXHGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3/c1-7(5-12)11(16)14-9-3-2-8(6-13)4-10(9)15(17)18/h2-4,7H,1H3,(H,14,16).
What are the key properties of 2-cyano-N-(4-cyano-2-nitrophenyl)propanamide?
2-cyano-N-(4-cyano-2-nitrophenyl)propanamide has a molecular weight of 244.21 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-cyano-2-nitrophenyl)propanamide is sourced from PubChem (CID 107856935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).