2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile

C13H13N3O5 — CID 7983389

IUPAC2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)COc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c1-8(15)10(6-14)12(17)7-21-13-4-3-9(20-2)5-11(13)16(18)19/h3-5,10,15H,7H2,1-2H3/b15-8+
InChIKeyDYBJYUKRHYQHEH-OVCLIPMQSA-N
MW291.26 g/mol
LogP1.73
Rot. Bonds7

About 2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile

2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile (PubChem CID 7983389) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile
PubChem CID7983389
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)COc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c1-8(15)10(6-14)12(17)7-21-13-4-3-9(20-2)5-11(13)16(18)19/h3-5,10,15H,7H2,1-2H3/b15-8+
InChIKeyDYBJYUKRHYQHEH-OVCLIPMQSA-N
XLogP1.73
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 87018691
(3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate
CID 7839230
N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 35965140
3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile
CID 103368358
(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
CID 7681030
N-butan-2-yl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 78487834
2-[(4-methoxy-2-nitrophenoxy)methyl]prop-2-ene-1-thiol
CID 103073654
(4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate
CID 8886693
N-[(2R)-heptan-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 9338696
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
2-(4-methoxy-2-nitrophenoxy)-N,N-bis(prop-2-enyl)acetamide
CID 78765507
N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide
CID 103201685

Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile?
The IUPAC name of 2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile (CID 7983389) is 2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile.
What is the SMILES notation for 2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile?
The canonical SMILES for 2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile is [H]/N=C(\C)C(C#N)C(=O)COc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of 2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile?
The InChIKey is DYBJYUKRHYQHEH-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-8(15)10(6-14)12(17)7-21-13-4-3-9(20-2)5-11(13)16(18)19/h3-5,10,15H,7H2,1-2H3/b15-8+.
What are the key properties of 2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile?
2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile has a molecular weight of 291.26 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile is sourced from PubChem (CID 7983389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).