2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid

C10H9ClN2O5S — CID 112682889

IUPAC2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H9ClN2O5S/c11-7-2-1-6(13(17)18)3-8(7)12-9(14)4-19-5-10(15)16/h1-3H,4-5H2,(H,12,14)(H,15,16)
InChIKeyGMTNNXURHXTBGV-UHFFFAOYSA-N
MW304.71 g/mol
LogP2.00
Rot. Bonds6

About 2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 112682889) has the molecular formula C10H9ClN2O5S and a molecular weight of 304.71 g/mol. Its IUPAC name is 2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID112682889
Molecular FormulaC10H9ClN2O5S
Molecular Weight304.71 g/mol
Exact Mass303.99
IUPAC Name2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H9ClN2O5S/c11-7-2-1-6(13(17)18)3-8(7)12-9(14)4-19-5-10(15)16/h1-3H,4-5H2,(H,12,14)(H,15,16)
InChIKeyGMTNNXURHXTBGV-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

3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
N-(2-chloro-5-nitrophenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 17359160
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
N-(2-chloro-5-nitrophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 3313199
5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 27156159
2-[2-(2-chloro-5-sulfamoylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569457
N-(2-chloro-5-nitrophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2591556
N-(2-chloro-5-nitrophenyl)-4-hydroxybutanamide
CID 79200872
N-(2-chloro-5-nitrophenyl)-2-(4-chlorophenyl)acetamide
CID 4048119
N-(2-chloro-5-nitrophenyl)-2-(dimethylamino)acetamide
CID 11043415
N-(2-chloro-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627699
[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride
CID 11098862

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid (CID 112682889) is 2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is GMTNNXURHXTBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O5S/c11-7-2-1-6(13(17)18)3-8(7)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-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2-chloro-5-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-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 112682889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).