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

C13H12N2O5 — CID 43244160

IUPAC2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5/c1-3-6-14-13(17)9(2)20-12-5-4-10(8-16)7-11(12)15(18)19/h1,4-5,7-9H,6H2,2H3,(H,14,17)
InChIKeyVRUKCDPHBRWEOL-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.92
Rot. Bonds6

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

2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide (PubChem CID 43244160) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide
PubChem CID43244160
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5/c1-3-6-14-13(17)9(2)20-12-5-4-10(8-16)7-11(12)15(18)19/h1,4-5,7-9H,6H2,2H3,(H,14,17)
InChIKeyVRUKCDPHBRWEOL-UHFFFAOYSA-N
XLogP0.92
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

(2R)-2-(4-formyl-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 8558961
2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 47449675
2-(2-ethoxy-4-formylphenoxy)-N-prop-2-ynylpropanamide
CID 43112291
2-(4-formyl-2-nitrophenoxy)propanamide
CID 43082661
2-(5-formyl-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 62116591
(2S)-N-(2,4-dimethylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
CID 8558864
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
CID 8559100
(2R)-N-(cyclopentylcarbamoyl)-2-(4-formyl-2-nitrophenoxy)propanamide
CID 8559266
(2R)-N-(2-bromo-4-methylphenyl)-2-(4-formyl-2-nitrophenoxy)propanamide
CID 8559143
(E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid
CID 43137799
2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 79823310
2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide
CID 60887470

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide?
The IUPAC name of 2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide (CID 43244160) is 2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Oc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide?
The InChIKey is VRUKCDPHBRWEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-3-6-14-13(17)9(2)20-12-5-4-10(8-16)7-11(12)15(18)19/h1,4-5,7-9H,6H2,2H3,(H,14,17).
What are the key properties of 2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide?
2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide has a molecular weight of 276.25 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 43244160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).