2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C14H10N2O5S — CID 741395

IUPAC2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O5S/c17-12(9-3-1-4-10(7-9)16(20)21)8-22-13-11(14(18)19)5-2-6-15-13/h1-7H,8H2,(H,18,19)
InChIKeyNLLVFBUITXSIQT-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.66
Rot. Bonds6

About 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 741395) has the molecular formula C14H10N2O5S and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID741395
Molecular FormulaC14H10N2O5S
Molecular Weight318.31 g/mol
Exact Mass318.03
IUPAC Name2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O5S/c17-12(9-3-1-4-10(7-9)16(20)21)8-22-13-11(14(18)19)5-2-6-15-13/h1-7H,8H2,(H,18,19)
InChIKeyNLLVFBUITXSIQT-UHFFFAOYSA-N
XLogP2.66
TPSA110.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 741395) is 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is O=C(CSc1ncccc1C(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is NLLVFBUITXSIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5S/c17-12(9-3-1-4-10(7-9)16(20)21)8-22-13-11(14(18)19)5-2-6-15-13/h1-7H,8H2,(H,18,19).
What are the key properties of 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 318.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 741395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).