2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid

C9H8N2O5S — CID 699454

IUPAC2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid
SMILESNC(=O)c1ccc(SCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O5S/c10-9(14)5-1-2-7(17-4-8(12)13)6(3-5)11(15)16/h1-3H,4H2,(H2,10,14)(H,12,13)
InChIKeyYIJOHDDGBAUSSL-UHFFFAOYSA-N
MW256.24 g/mol
LogP0.87
Rot. Bonds5

About 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid

2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid (PubChem CID 699454) has the molecular formula C9H8N2O5S and a molecular weight of 256.24 g/mol. Its IUPAC name is 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid
PubChem CID699454
Molecular FormulaC9H8N2O5S
Molecular Weight256.24 g/mol
Exact Mass256.02
IUPAC Name2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid
SMILESNC(=O)c1ccc(SCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O5S/c10-9(14)5-1-2-7(17-4-8(12)13)6(3-5)11(15)16/h1-3H,4H2,(H2,10,14)(H,12,13)
InChIKeyYIJOHDDGBAUSSL-UHFFFAOYSA-N
XLogP0.87
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 50.87
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-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid?
The IUPAC name of 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid (CID 699454) is 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid is NC(=O)c1ccc(SCC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid?
The InChIKey is YIJOHDDGBAUSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5S/c10-9(14)5-1-2-7(17-4-8(12)13)6(3-5)11(15)16/h1-3H,4H2,(H2,10,14)(H,12,13).
What are the key properties of 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid?
2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid has a molecular weight of 256.24 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid is sourced from PubChem (CID 699454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).