3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide

C11H12N4O4 — CID 106112938

IUPAC3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide
SMILESCOC(CN)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4/c1-19-10(6-13)11(16)14-8-3-2-7(5-12)4-9(8)15(17)18/h2-4,10H,6,13H2,1H3,(H,14,16)
InChIKeyNOMBOMDBWHFSJX-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.38
Rot. Bonds5

About 3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide

3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide (PubChem CID 106112938) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide.

Molecular Properties

Compound Name3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide
PubChem CID106112938
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide
SMILESCOC(CN)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4/c1-19-10(6-13)11(16)14-8-3-2-7(5-12)4-9(8)15(17)18/h2-4,10H,6,13H2,1H3,(H,14,16)
InChIKeyNOMBOMDBWHFSJX-UHFFFAOYSA-N
XLogP0.38
TPSA131.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-amino-N-(2-bromo-4-cyanophenyl)-2-methoxypropanamide
CID 106111666
3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide
CID 106111799
2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide
CID 78965252
2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
CID 107856935
(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide
CID 104903546
2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
CID 78965671
3-amino-N-(4-bromo-2-cyanophenyl)-2-methoxypropanamide
CID 106113476
6-amino-N-(4-cyano-2-nitrophenyl)hexanamide
CID 78965691
3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea
CID 116656212
[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate
CID 70015782
2-(4-cyano-2-nitroanilino)butyl acetate
CID 18509733
methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate
CID 83197932

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide?
The IUPAC name of 3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide (CID 106112938) is 3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide.
What is the SMILES notation for 3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide?
The canonical SMILES for 3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide is COC(CN)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide?
The InChIKey is NOMBOMDBWHFSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-19-10(6-13)11(16)14-8-3-2-7(5-12)4-9(8)15(17)18/h2-4,10H,6,13H2,1H3,(H,14,16).
What are the key properties of 3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide?
3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide has a molecular weight of 264.24 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide is sourced from PubChem (CID 106112938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).