2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid

C10H9ClN2O5S — CID 104570274

IUPAC2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H9ClN2O5S/c11-7-3-6(1-2-8(7)13(17)18)12-9(14)4-19-5-10(15)16/h1-3H,4-5H2,(H,12,14)(H,15,16)
InChIKeyLVHWLQCRZWUPKR-UHFFFAOYSA-N
MW304.71 g/mol
LogP2.00
Rot. Bonds6

About 2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104570274) has the molecular formula C10H9ClN2O5S and a molecular weight of 304.71 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID104570274
Molecular FormulaC10H9ClN2O5S
Molecular Weight304.71 g/mol
Exact Mass303.99
IUPAC Name2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H9ClN2O5S/c11-7-3-6(1-2-8(7)13(17)18)12-9(14)4-19-5-10(15)16/h1-3H,4-5H2,(H,12,14)(H,15,16)
InChIKeyLVHWLQCRZWUPKR-UHFFFAOYSA-N
XLogP2.00
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid (CID 104570274) is 2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is LVHWLQCRZWUPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O5S/c11-7-3-6(1-2-8(7)13(17)18)12-9(14)4-19-5-10(15)16/h1-3H,4-5H2,(H,12,14)(H,15,16).
What are the key properties of 2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 304.71 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104570274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).