2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid

C13H10N2O4S — CID 673235

IUPAC2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O4S/c16-13(17)11-2-1-7-14-12(11)20-8-9-3-5-10(6-4-9)15(18)19/h1-7H,8H2,(H,16,17)
InChIKeyLFALEDFUNKOOBJ-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.98
Rot. Bonds5

About 2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 673235) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID673235
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O4S/c16-13(17)11-2-1-7-14-12(11)20-8-9-3-5-10(6-4-9)15(18)19/h1-7H,8H2,(H,16,17)
InChIKeyLFALEDFUNKOOBJ-UHFFFAOYSA-N
XLogP2.98
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
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-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 673235) is 2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is LFALEDFUNKOOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c16-13(17)11-2-1-7-14-12(11)20-8-9-3-5-10(6-4-9)15(18)19/h1-7H,8H2,(H,16,17).
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 290.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 673235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).