2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid

C12H14N2O5S — CID 89326043

IUPAC2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(Nc1ccc([N+](=O)[O-])cc1C=O)C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-20-5-4-11(12(16)17)13-10-3-2-9(14(18)19)6-8(10)7-15/h2-3,6-7,11,13H,4-5H2,1H3,(H,16,17)
InChIKeyUVKGWBFVRJJNEO-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.03
Rot. Bonds8

About 2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid

2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid (PubChem CID 89326043) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid
PubChem CID89326043
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(Nc1ccc([N+](=O)[O-])cc1C=O)C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-20-5-4-11(12(16)17)13-10-3-2-9(14(18)19)6-8(10)7-15/h2-3,6-7,11,13H,4-5H2,1H3,(H,16,17)
InChIKeyUVKGWBFVRJJNEO-UHFFFAOYSA-N
XLogP2.03
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid (CID 89326043) is 2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid is CSCCC(Nc1ccc([N+](=O)[O-])cc1C=O)C(=O)O.
What is the InChIKey of 2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid?
The InChIKey is UVKGWBFVRJJNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-20-5-4-11(12(16)17)13-10-3-2-9(14(18)19)6-8(10)7-15/h2-3,6-7,11,13H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid?
2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid has a molecular weight of 298.32 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-4-nitroanilino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 89326043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).