4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid

C13H10N2O5S — CID 138675129

IUPAC4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COSc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O5S/c16-13(17)10-5-3-9(4-6-10)8-20-21-12-11(15(18)19)2-1-7-14-12/h1-7H,8H2,(H,16,17)
InChIKeyMCMCRCXITLKHCW-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.91
Rot. Bonds6

About 4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid

4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid (PubChem CID 138675129) has the molecular formula C13H10N2O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is 4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid
PubChem CID138675129
Molecular FormulaC13H10N2O5S
Molecular Weight306.30 g/mol
Exact Mass306.03
IUPAC Name4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COSc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O5S/c16-13(17)10-5-3-9(4-6-10)8-20-21-12-11(15(18)19)2-1-7-14-12/h1-7H,8H2,(H,16,17)
InChIKeyMCMCRCXITLKHCW-UHFFFAOYSA-N
XLogP2.91
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.91
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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate
CID 138705201
4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid
CID 43227037
4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 6160264
benzyl 3-nitropyridine-2-carboxylate
CID 19034701
[amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride
CID 134101557
3-nitro-2-[(3-nitro-2-pyridinyl)trisulfanyl]pyridine
CID 18670954
4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126106396
4-(pyridin-2-yloxymethyl)benzoic acid
CID 21105508
2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 63062958
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932602
2-(2-methoxyethylsulfanyl)-3-nitropyridine
CID 133275081
3-nitro-N-phenylmethoxypyridin-2-amine
CID 9108958

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid?
The IUPAC name of 4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid (CID 138675129) is 4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid.
What is the SMILES notation for 4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid?
The canonical SMILES for 4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid is O=C(O)c1ccc(COSc2ncccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid?
The InChIKey is MCMCRCXITLKHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S/c16-13(17)10-5-3-9(4-6-10)8-20-21-12-11(15(18)19)2-1-7-14-12/h1-7H,8H2,(H,16,17).
What are the key properties of 4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid?
4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid has a molecular weight of 306.30 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid is sourced from PubChem (CID 138675129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).