methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate

C13H9ClN2O4S — CID 2746870

IUPACmethyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9ClN2O4S/c1-20-13(17)8-6-11(16(18)19)12(15-7-8)21-10-4-2-9(14)3-5-10/h2-7H,1H3
InChIKeyNAYAHIXHOQSKND-UHFFFAOYSA-N
MW324.75 g/mol
LogP3.58
Rot. Bonds4

About methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate

methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate (PubChem CID 2746870) has the molecular formula C13H9ClN2O4S and a molecular weight of 324.75 g/mol. Its IUPAC name is methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate
PubChem CID2746870
Molecular FormulaC13H9ClN2O4S
Molecular Weight324.75 g/mol
Exact Mass324.00
IUPAC Namemethyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9ClN2O4S/c1-20-13(17)8-6-11(16(18)19)12(15-7-8)21-10-4-2-9(14)3-5-10/h2-7H,1H3
InChIKeyNAYAHIXHOQSKND-UHFFFAOYSA-N
XLogP3.58
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
LogP ≤ 53.58
H-Bond Donors ≤ 50
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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Related Compounds

methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate
CID 138705201
methyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate
CID 2746893
5-nitro-6-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
CID 81440204
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
6-(4-fluorophenyl)sulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103471009
methyl 4-(3-iodo-4-nitrophenyl)sulfanylbenzoate
CID 91879395
methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate
CID 24903385
4-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]phenol
CID 61227488
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate (CID 2746870) is methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate is COC(=O)c1cnc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate?
The InChIKey is NAYAHIXHOQSKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4S/c1-20-13(17)8-6-11(16(18)19)12(15-7-8)21-10-4-2-9(14)3-5-10/h2-7H,1H3.
What are the key properties of methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate?
methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate has a molecular weight of 324.75 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 2746870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).