2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide

C13H11N3O4 — CID 47449675

IUPAC2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O4/c1-3-6-15-13(17)9(2)20-12-5-4-10(8-14)7-11(12)16(18)19/h1,4-5,7,9H,6H2,2H3,(H,15,17)
InChIKeyGIQSYKQOMFSVPV-UHFFFAOYSA-N
MW273.25 g/mol
LogP0.98
Rot. Bonds5

About 2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide

2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide (PubChem CID 47449675) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide
PubChem CID47449675
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O4/c1-3-6-15-13(17)9(2)20-12-5-4-10(8-14)7-11(12)16(18)19/h1,4-5,7,9H,6H2,2H3,(H,15,17)
InChIKeyGIQSYKQOMFSVPV-UHFFFAOYSA-N
XLogP0.98
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.98
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 43244160
2-(4-cyano-2-methoxyphenoxy)-N-prop-2-ynylpropanamide
CID 43112207
2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide
CID 113263499
2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide
CID 115595440
2-(4-cyano-2-nitrophenoxy)propanamide
CID 47449451
2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide
CID 60887470
2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 79823310
2-(4-cyano-2-nitrophenoxy)pentanehydrazide
CID 83047253
3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 43216807
(2R)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide
CID 8976832
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide
CID 8976828
N-methyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277695

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide?
The IUPAC name of 2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide (CID 47449675) is 2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Oc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide?
The InChIKey is GIQSYKQOMFSVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-3-6-15-13(17)9(2)20-12-5-4-10(8-14)7-11(12)16(18)19/h1,4-5,7,9H,6H2,2H3,(H,15,17).
What are the key properties of 2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide?
2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide has a molecular weight of 273.25 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 47449675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).