2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid

C13H15N3O4 — CID 115499955

IUPAC2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid
SMILESCCC(CC)(Nc1ccc([N+](=O)[O-])c(C#N)c1)C(=O)O
InChIInChI=1S/C13H15N3O4/c1-3-13(4-2,12(17)18)15-10-5-6-11(16(19)20)9(7-10)8-14/h5-7,15H,3-4H2,1-2H3,(H,17,18)
InChIKeyOKOHLHPBPPMZJV-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.52
Rot. Bonds6

About 2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid

2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid (PubChem CID 115499955) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid
PubChem CID115499955
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid
SMILESCCC(CC)(Nc1ccc([N+](=O)[O-])c(C#N)c1)C(=O)O
InChIInChI=1S/C13H15N3O4/c1-3-13(4-2,12(17)18)15-10-5-6-11(16(19)20)9(7-10)8-14/h5-7,15H,3-4H2,1-2H3,(H,17,18)
InChIKeyOKOHLHPBPPMZJV-UHFFFAOYSA-N
XLogP2.52
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.52
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

5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile
CID 107865834
2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid
CID 104713016
2-(3-cyano-4-nitroanilino)-2-methylpropanamide
CID 115500213
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile
CID 115500353
5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile
CID 75523727
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 115500583
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174
2-(3-cyano-4-nitroanilino)-N-propylpropanamide
CID 115500237
2-(3-cyano-4-nitroanilino)butanedioic acid
CID 115499965
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid?
The IUPAC name of 2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid (CID 115499955) is 2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid is CCC(CC)(Nc1ccc([N+](=O)[O-])c(C#N)c1)C(=O)O.
What is the InChIKey of 2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid?
The InChIKey is OKOHLHPBPPMZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-13(4-2,12(17)18)15-10-5-6-11(16(19)20)9(7-10)8-14/h5-7,15H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid?
2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid has a molecular weight of 277.28 g/mol, XLogP of 2.52, 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)-2-ethylbutanoic acid is sourced from PubChem (CID 115499955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).