3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide

C13H16N4O4 — CID 104713839

IUPAC3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCNc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c1-21-7-6-16-13(18)4-5-15-11-8-10(9-14)2-3-12(11)17(19)20/h2-3,8,15H,4-7H2,1H3,(H,16,18)
InChIKeyTXPMIQJHJHEIAX-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.03
Rot. Bonds8

About 3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide

3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide (PubChem CID 104713839) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide
PubChem CID104713839
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCNc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c1-21-7-6-16-13(18)4-5-15-11-8-10(9-14)2-3-12(11)17(19)20/h2-3,8,15H,4-7H2,1H3,(H,16,18)
InChIKeyTXPMIQJHJHEIAX-UHFFFAOYSA-N
XLogP1.03
TPSA117.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide
CID 115671732
4-nitro-3-(propylamino)benzonitrile
CID 115763494
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
5-(5-cyano-2-nitroanilino)pentanamide
CID 106239115
2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
CID 104713474
3-(2-methylsulfinylethylamino)-4-nitrobenzonitrile
CID 113462765
3-(2-methoxyethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82989241
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide (CID 104713839) is 3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCNc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide?
The InChIKey is TXPMIQJHJHEIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-21-7-6-16-13(18)4-5-15-11-8-10(9-14)2-3-12(11)17(19)20/h2-3,8,15H,4-7H2,1H3,(H,16,18).
What are the key properties of 3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide?
3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide has a molecular weight of 292.30 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 104713839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).