2-cyano-3-(4-nitrophenyl)propanamide

C10H9N3O3 — CID 23829421

IUPAC2-cyano-3-(4-nitrophenyl)propanamide
SMILESN#CC(Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C10H9N3O3/c11-6-8(10(12)14)5-7-1-3-9(4-2-7)13(15)16/h1-4,8H,5H2,(H2,12,14)
InChIKeyQUTYEDJPBBRXAT-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.76
Rot. Bonds4

About 2-cyano-3-(4-nitrophenyl)propanamide

2-cyano-3-(4-nitrophenyl)propanamide (PubChem CID 23829421) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-cyano-3-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-cyano-3-(4-nitrophenyl)propanamide
PubChem CID23829421
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name2-cyano-3-(4-nitrophenyl)propanamide
SMILESN#CC(Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C10H9N3O3/c11-6-8(10(12)14)5-7-1-3-9(4-2-7)13(15)16/h1-4,8H,5H2,(H2,12,14)
InChIKeyQUTYEDJPBBRXAT-UHFFFAOYSA-N
XLogP0.76
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.76
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

2-cyano-3-(4-nitrophenyl)propanoate
CID 20500779
2-cyano-3-(4-methylphenyl)propanamide
CID 121217853
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958
(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
CID 11659028
3-amino-4-(4-nitrophenyl)butanenitrile
CID 168957812
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate
CID 139719111
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-nitrophenyl)propanamide?
The IUPAC name of 2-cyano-3-(4-nitrophenyl)propanamide (CID 23829421) is 2-cyano-3-(4-nitrophenyl)propanamide.
What is the SMILES notation for 2-cyano-3-(4-nitrophenyl)propanamide?
The canonical SMILES for 2-cyano-3-(4-nitrophenyl)propanamide is N#CC(Cc1ccc([N+](=O)[O-])cc1)C(N)=O.
What is the InChIKey of 2-cyano-3-(4-nitrophenyl)propanamide?
The InChIKey is QUTYEDJPBBRXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c11-6-8(10(12)14)5-7-1-3-9(4-2-7)13(15)16/h1-4,8H,5H2,(H2,12,14).
What are the key properties of 2-cyano-3-(4-nitrophenyl)propanamide?
2-cyano-3-(4-nitrophenyl)propanamide has a molecular weight of 219.20 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 23829421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).