4-(5-cyano-2-nitroanilino)butanamide

C11H12N4O3 — CID 104713484

IUPAC4-(5-cyano-2-nitroanilino)butanamide
SMILESN#Cc1ccc([N+](=O)[O-])c(NCCCC(N)=O)c1
InChIInChI=1S/C11H12N4O3/c12-7-8-3-4-10(15(17)18)9(6-8)14-5-1-2-11(13)16/h3-4,6,14H,1-2,5H2,(H2,13,16)
InChIKeyMSNJVKXZIBJBFX-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.14
Rot. Bonds6

About 4-(5-cyano-2-nitroanilino)butanamide

4-(5-cyano-2-nitroanilino)butanamide (PubChem CID 104713484) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-(5-cyano-2-nitroanilino)butanamide.

Molecular Properties

Compound Name4-(5-cyano-2-nitroanilino)butanamide
PubChem CID104713484
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name4-(5-cyano-2-nitroanilino)butanamide
SMILESN#Cc1ccc([N+](=O)[O-])c(NCCCC(N)=O)c1
InChIInChI=1S/C11H12N4O3/c12-7-8-3-4-10(15(17)18)9(6-8)14-5-1-2-11(13)16/h3-4,6,14H,1-2,5H2,(H2,13,16)
InChIKeyMSNJVKXZIBJBFX-UHFFFAOYSA-N
XLogP1.14
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-(5-cyano-2-nitroanilino)pentanamide
CID 106239115
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
3-(hex-5-ynylamino)-4-nitrobenzonitrile
CID 113462827
4-nitro-3-(propylamino)benzonitrile
CID 115763494
3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
CID 104713885
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
3-(5-cyano-2-nitroanilino)-N-(2-methoxyethyl)propanamide
CID 104713839
3-(2-methylsulfinylethylamino)-4-nitrobenzonitrile
CID 113462765
4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
2-(5-cyano-2-nitroanilino)-2-methylpropanamide
CID 104713533
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
[4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea
CID 133478977

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-2-nitroanilino)butanamide?
The IUPAC name of 4-(5-cyano-2-nitroanilino)butanamide (CID 104713484) is 4-(5-cyano-2-nitroanilino)butanamide.
What is the SMILES notation for 4-(5-cyano-2-nitroanilino)butanamide?
The canonical SMILES for 4-(5-cyano-2-nitroanilino)butanamide is N#Cc1ccc([N+](=O)[O-])c(NCCCC(N)=O)c1.
What is the InChIKey of 4-(5-cyano-2-nitroanilino)butanamide?
The InChIKey is MSNJVKXZIBJBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c12-7-8-3-4-10(15(17)18)9(6-8)14-5-1-2-11(13)16/h3-4,6,14H,1-2,5H2,(H2,13,16).
What are the key properties of 4-(5-cyano-2-nitroanilino)butanamide?
4-(5-cyano-2-nitroanilino)butanamide has a molecular weight of 248.24 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-2-nitroanilino)butanamide is sourced from PubChem (CID 104713484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).