2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid

C13H15N3O4 — CID 104713016

IUPAC2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid
SMILESCCC(CC)(Nc1cc(C#N)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H15N3O4/c1-3-13(4-2,12(17)18)15-10-7-9(8-14)5-6-11(10)16(19)20/h5-7,15H,3-4H2,1-2H3,(H,17,18)
InChIKeyRQXYJARYHQJQLJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.52
Rot. Bonds6

About 2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid

2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid (PubChem CID 104713016) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid
PubChem CID104713016
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid
SMILESCCC(CC)(Nc1cc(C#N)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H15N3O4/c1-3-13(4-2,12(17)18)15-10-7-9(8-14)5-6-11(10)16(19)20/h5-7,15H,3-4H2,1-2H3,(H,17,18)
InChIKeyRQXYJARYHQJQLJ-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

2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid
CID 115499955
2-(5-cyano-2-nitroanilino)-2-methylpropanamide
CID 104713533
2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid
CID 103591201
4-nitro-3-(propylamino)benzonitrile
CID 115763494
2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956
3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid
CID 104713080
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid
CID 104713077
2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
CID 104713474

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid?
The IUPAC name of 2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid (CID 104713016) is 2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid is CCC(CC)(Nc1cc(C#N)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid?
The InChIKey is RQXYJARYHQJQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-13(4-2,12(17)18)15-10-7-9(8-14)5-6-11(10)16(19)20/h5-7,15H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid?
2-(5-cyano-2-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-(5-cyano-2-nitroanilino)-2-ethylbutanoic acid is sourced from PubChem (CID 104713016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).