2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid

C14H12N2O4S — CID 63062958

IUPAC2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4S/c17-14(18)11-5-3-8-15-13(11)21-9-7-10-4-1-2-6-12(10)16(19)20/h1-6,8H,7,9H2,(H,17,18)
InChIKeyUPSNNBHJFFPSEP-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.02
Rot. Bonds6

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

2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 63062958) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid
PubChem CID63062958
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4S/c17-14(18)11-5-3-8-15-13(11)21-9-7-10-4-1-2-6-12(10)16(19)20/h1-6,8H,7,9H2,(H,17,18)
InChIKeyUPSNNBHJFFPSEP-UHFFFAOYSA-N
XLogP3.02
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.02
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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Related Compounds

2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid
CID 63265060
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-but-3-ynylsulfanylpyridine-3-carboxylic acid
CID 24691069
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 43238191
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932602
2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid
CID 107367819
2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825249
5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid
CID 63942958
3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine
CID 159331718
bis(2-nitrobenzoic acid);pyrimidin-2-amine
CID 87271510
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 43242335

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid (CID 63062958) is 2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1SCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is UPSNNBHJFFPSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-14(18)11-5-3-8-15-13(11)21-9-7-10-4-1-2-6-12(10)16(19)20/h1-6,8H,7,9H2,(H,17,18).
What are the key properties of 2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid?
2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 304.33 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 63062958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).