2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide

C13H14N4O3 — CID 116675682

IUPAC2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide
SMILESCC(C(=O)Nc1ccc([N+](=O)[O-])cc1C#N)C1CNC1
InChIInChI=1S/C13H14N4O3/c1-8(10-6-15-7-10)13(18)16-12-3-2-11(17(19)20)4-9(12)5-14/h2-4,8,10,15H,6-7H2,1H3,(H,16,18)
InChIKeyXYSTWKQACVWORK-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.26
Rot. Bonds4

About 2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide

2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide (PubChem CID 116675682) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide
PubChem CID116675682
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide
SMILESCC(C(=O)Nc1ccc([N+](=O)[O-])cc1C#N)C1CNC1
InChIInChI=1S/C13H14N4O3/c1-8(10-6-15-7-10)13(18)16-12-3-2-11(17(19)20)4-9(12)5-14/h2-4,8,10,15H,6-7H2,1H3,(H,16,18)
InChIKeyXYSTWKQACVWORK-UHFFFAOYSA-N
XLogP1.26
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.26
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

2-(azetidin-3-yl)-N-(2-fluoro-5-nitrophenyl)propanamide
CID 116674855
2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide
CID 116677616
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
CID 61174424
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
N-(2-cyano-4-nitrophenyl)-2-(4-methylpyrazol-1-yl)propanamide
CID 19534572
2-(azetidin-3-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]propanamide
CID 116678216
2-(azetidin-3-yl)-N-(4-cyanophenyl)propanamide
CID 116674524
4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide
CID 81075952
2-(azetidin-3-yl)-N-(2,4-dibromophenyl)propanamide
CID 116675274
4-[2-(azetidin-3-yl)propanoylamino]-3-methylbenzamide
CID 116675477
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide
CID 107144173
2-(azetidin-3-yl)-N-(3-chloro-4-nitrophenyl)propanamide
CID 116678757

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide?
The IUPAC name of 2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide (CID 116675682) is 2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide?
The canonical SMILES for 2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide is CC(C(=O)Nc1ccc([N+](=O)[O-])cc1C#N)C1CNC1.
What is the InChIKey of 2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide?
The InChIKey is XYSTWKQACVWORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8(10-6-15-7-10)13(18)16-12-3-2-11(17(19)20)4-9(12)5-14/h2-4,8,10,15H,6-7H2,1H3,(H,16,18).
What are the key properties of 2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide?
2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide has a molecular weight of 274.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide is sourced from PubChem (CID 116675682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).