3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid

C11H12N2O5S — CID 43238017

IUPAC3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5S/c14-10(7-19-6-5-11(15)16)12-8-3-1-2-4-9(8)13(17)18/h1-4H,5-7H2,(H,12,14)(H,15,16)
InChIKeyHSYYEDAZWAZVLB-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.74
Rot. Bonds7

About 3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid

3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43238017) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43238017
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5S/c14-10(7-19-6-5-11(15)16)12-8-3-1-2-4-9(8)13(17)18/h1-4H,5-7H2,(H,12,14)(H,15,16)
InChIKeyHSYYEDAZWAZVLB-UHFFFAOYSA-N
XLogP1.74
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.74
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

3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237268
2-(2-aminopropylsulfanyl)-N-(2-nitrophenyl)acetamide
CID 66219199
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 114270039
3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24710815
2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 66226752
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
N-benzyl-N'-(2-nitrophenyl)butanediamide
CID 4619061
5-chloro-N-(2-nitrophenyl)pentanamide
CID 43699352
N-[3-(2-nitroanilino)-3-oxopropyl]benzamide
CID 62707198
2-(3-hydroxyphenyl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 104590183
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 3138497

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 43238017) is 3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid is O=C(O)CCSCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is HSYYEDAZWAZVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c14-10(7-19-6-5-11(15)16)12-8-3-1-2-4-9(8)13(17)18/h1-4H,5-7H2,(H,12,14)(H,15,16).
What are the key properties of 3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid?
3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 284.29 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43238017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).