2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide

C12H12N4O5 — CID 115595440

IUPAC2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Oc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O5/c1-7(11(17)15-12(18)14-2)21-10-4-3-8(6-13)5-9(10)16(19)20/h3-5,7H,1-2H3,(H2,14,15,17,18)
InChIKeyXBRHDXWYXIYYPN-UHFFFAOYSA-N
MW292.25 g/mol
LogP0.69
Rot. Bonds4

About 2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide

2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide (PubChem CID 115595440) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide
PubChem CID115595440
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Oc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O5/c1-7(11(17)15-12(18)14-2)21-10-4-3-8(6-13)5-9(10)16(19)20/h3-5,7H,1-2H3,(H2,14,15,17,18)
InChIKeyXBRHDXWYXIYYPN-UHFFFAOYSA-N
XLogP0.69
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.69
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

2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 47449675
2-(4-cyano-2-nitrophenoxy)propanamide
CID 47449451
N-methyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277695
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(methylcarbamoyl)propanamide
CID 4815313
2-(4-cyano-2-nitrophenoxy)pentanehydrazide
CID 83047253
(2R)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide
CID 8976832
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide
CID 8976828
(2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide
CID 7819136
2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
CID 107856935
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(propan-2-ylcarbamoyl)propanamide
CID 9384048
2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide
CID 133330261
2-(2-chloro-4-cyanophenoxy)-N-methylpropanamide
CID 60667353

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide (CID 115595440) is 2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)C(C)Oc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide?
The InChIKey is XBRHDXWYXIYYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c1-7(11(17)15-12(18)14-2)21-10-4-3-8(6-13)5-9(10)16(19)20/h3-5,7H,1-2H3,(H2,14,15,17,18).
What are the key properties of 2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide?
2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide has a molecular weight of 292.25 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 115595440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).