(2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide

C13H16N2O6 — CID 8733172

IUPAC(2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C13H16N2O6/c1-9(13(17)14-5-6-20-2)21-12-4-3-11(15(18)19)7-10(12)8-16/h3-4,7-9H,5-6H2,1-2H3,(H,14,17)/t9-/m0/s1
InChIKeyFKFKLXYVJCGXFR-VIFPVBQESA-N
MW296.28 g/mol
LogP0.94
Rot. Bonds8

About (2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide

(2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide (PubChem CID 8733172) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide
PubChem CID8733172
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name(2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C13H16N2O6/c1-9(13(17)14-5-6-20-2)21-12-4-3-11(15(18)19)7-10(12)8-16/h3-4,7-9H,5-6H2,1-2H3,(H,14,17)/t9-/m0/s1
InChIKeyFKFKLXYVJCGXFR-VIFPVBQESA-N
XLogP0.94
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-formyl-4-nitrophenoxy)-N-(2-phenylethyl)propanamide
CID 8733195
2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide
CID 103013613
(2R)-N-(2,5-dimethylphenyl)-2-(2-formyl-4-nitrophenoxy)propanamide
CID 8733164
(2S)-N-(2,6-difluorophenyl)-2-(2-formyl-4-nitrophenoxy)propanamide
CID 8733285
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(2-formyl-4-nitrophenoxy)propanamide
CID 8733327
(2S)-2-(2-formylphenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 7762594
N-ethyl-2-[2-(ethylaminomethyl)-4-nitrophenoxy]propanamide
CID 43472697
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 9410254
2-(2,4-dinitrophenoxy)-N-(2-methoxyethyl)acetamide
CID 17359083
(2R)-2-(2-formyl-4-nitrophenoxy)-N-(4-morpholin-4-ylphenyl)propanamide
CID 7990437
N-(2-methoxyethyl)-2-(2-methyl-4-nitroanilino)propanamide
CID 115573862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide (CID 8733172) is (2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of (2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide?
The InChIKey is FKFKLXYVJCGXFR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N2O6/c1-9(13(17)14-5-6-20-2)21-12-4-3-11(15(18)19)7-10(12)8-16/h3-4,7-9H,5-6H2,1-2H3,(H,14,17)/t9-/m0/s1.
What are the key properties of (2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide?
(2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide has a molecular weight of 296.28 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 8733172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).