3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid

C12H8N2O4S — CID 114289002

IUPAC3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H8N2O4S/c15-12(16)8-5-6-13-7-11(8)19-10-4-2-1-3-9(10)14(17)18/h1-7H,(H,15,16)
InChIKeyPKVZKZBVXUKLEX-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.84
Rot. Bonds4

About 3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid

3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid (PubChem CID 114289002) has the molecular formula C12H8N2O4S and a molecular weight of 276.27 g/mol. Its IUPAC name is 3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
PubChem CID114289002
Molecular FormulaC12H8N2O4S
Molecular Weight276.27 g/mol
Exact Mass276.02
IUPAC Name3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H8N2O4S/c15-12(16)8-5-6-13-7-11(8)19-10-4-2-1-3-9(10)14(17)18/h1-7H,(H,15,16)
InChIKeyPKVZKZBVXUKLEX-UHFFFAOYSA-N
XLogP2.84
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.84
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

4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 107540835
2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid
CID 104776612
benzene;2-nitrobenzoic acid
CID 19891435
2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
CID 5239281
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
4-(2-nitrophenyl)sulfanylnaphthalen-1-ol
CID 23239241
2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 61229419
5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 62205515
4-(2-fluorophenyl)sulfanylpyridine-3-carboxylic acid
CID 81237081
3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid
CID 114288987
3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid
CID 175595253

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid (CID 114289002) is 3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid is O=C(O)c1ccncc1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid?
The InChIKey is PKVZKZBVXUKLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4S/c15-12(16)8-5-6-13-7-11(8)19-10-4-2-1-3-9(10)14(17)18/h1-7H,(H,15,16).
What are the key properties of 3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid?
3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid has a molecular weight of 276.27 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 114289002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).