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

C10H9ClN2O5S — CID 114270039

IUPAC2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H9ClN2O5S/c11-10-6(2-1-3-7(10)13(17)18)12-8(14)4-19-5-9(15)16/h1-3H,4-5H2,(H,12,14)(H,15,16)
InChIKeyYFWDSMVWOWIZBN-UHFFFAOYSA-N
MW304.71 g/mol
LogP2.00
Rot. Bonds6

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

2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 114270039) has the molecular formula C10H9ClN2O5S and a molecular weight of 304.71 g/mol. Its IUPAC name is 2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID114270039
Molecular FormulaC10H9ClN2O5S
Molecular Weight304.71 g/mol
Exact Mass303.99
IUPAC Name2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H9ClN2O5S/c11-10-6(2-1-3-7(10)13(17)18)12-8(14)4-19-5-9(15)16/h1-3H,4-5H2,(H,12,14)(H,15,16)
InChIKeyYFWDSMVWOWIZBN-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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Related Compounds

2-bromo-N-(2-chloro-3-nitrophenyl)acetamide
CID 130506609
3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43238017
2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 112682889
2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570274
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 115569447
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9394683
2-(2-aminopropylsulfanyl)-N-(2-nitrophenyl)acetamide
CID 66219199
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427829
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 2228601
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-[2-(2-bromo-3-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570226

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid (CID 114270039) is 2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is YFWDSMVWOWIZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O5S/c11-10-6(2-1-3-7(10)13(17)18)12-8(14)4-19-5-9(15)16/h1-3H,4-5H2,(H,12,14)(H,15,16).
What are the key properties of 2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2-chloro-3-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-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 114270039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).