2-(3-cyano-4-nitroanilino)-N-propylpropanamide

C13H16N4O3 — CID 115500237

IUPAC2-(3-cyano-4-nitroanilino)-N-propylpropanamide
SMILESCCCNC(=O)C(C)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H16N4O3/c1-3-6-15-13(18)9(2)16-11-4-5-12(17(19)20)10(7-11)8-14/h4-5,7,9,16H,3,6H2,1-2H3,(H,15,18)
InChIKeyBUIGHKJHNVGUEA-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.79
Rot. Bonds6

About 2-(3-cyano-4-nitroanilino)-N-propylpropanamide

2-(3-cyano-4-nitroanilino)-N-propylpropanamide (PubChem CID 115500237) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-(3-cyano-4-nitroanilino)-N-propylpropanamide.

Molecular Properties

Compound Name2-(3-cyano-4-nitroanilino)-N-propylpropanamide
PubChem CID115500237
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-(3-cyano-4-nitroanilino)-N-propylpropanamide
SMILESCCCNC(=O)C(C)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H16N4O3/c1-3-6-15-13(18)9(2)16-11-4-5-12(17(19)20)10(7-11)8-14/h4-5,7,9,16H,3,6H2,1-2H3,(H,15,18)
InChIKeyBUIGHKJHNVGUEA-UHFFFAOYSA-N
XLogP1.79
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methyl-4-nitroanilino)-N-propylpropanamide
CID 60969921
2-(5-cyano-2-nitroanilino)-N-propylpropanamide
CID 104713564
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
CID 82991891
2-nitro-5-(octan-2-ylamino)benzonitrile
CID 115500236
2-(3-cyanoanilino)-N-propylpropanamide
CID 43087365
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
CID 115500230
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174
2-(3-cyano-4-nitroanilino)butanedioic acid
CID 115499965
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-nitroanilino)-N-propylpropanamide?
The IUPAC name of 2-(3-cyano-4-nitroanilino)-N-propylpropanamide (CID 115500237) is 2-(3-cyano-4-nitroanilino)-N-propylpropanamide.
What is the SMILES notation for 2-(3-cyano-4-nitroanilino)-N-propylpropanamide?
The canonical SMILES for 2-(3-cyano-4-nitroanilino)-N-propylpropanamide is CCCNC(=O)C(C)Nc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 2-(3-cyano-4-nitroanilino)-N-propylpropanamide?
The InChIKey is BUIGHKJHNVGUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-6-15-13(18)9(2)16-11-4-5-12(17(19)20)10(7-11)8-14/h4-5,7,9,16H,3,6H2,1-2H3,(H,15,18).
What are the key properties of 2-(3-cyano-4-nitroanilino)-N-propylpropanamide?
2-(3-cyano-4-nitroanilino)-N-propylpropanamide has a molecular weight of 276.30 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-nitroanilino)-N-propylpropanamide is sourced from PubChem (CID 115500237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).