methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate

C14H12N2O5S — CID 138705201

IUPACmethyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(SOCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O5S/c1-20-14(17)11-7-12(16(18)19)13(15-8-11)22-21-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyJBFLOFPHBUOVLV-UHFFFAOYSA-N
MW320.33 g/mol
LogP3.00
Rot. Bonds6

About methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate

methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate (PubChem CID 138705201) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate
PubChem CID138705201
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Namemethyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(SOCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O5S/c1-20-14(17)11-7-12(16(18)19)13(15-8-11)22-21-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyJBFLOFPHBUOVLV-UHFFFAOYSA-N
XLogP3.00
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate
CID 2746870
methyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate
CID 2746893
4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid
CID 138675129
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
methyl 6-fluoro-5-phenylmethoxypyridine-3-carboxylate
CID 164892253
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
methyl 5-phenylmethoxypyridine-3-carboxylate
CID 57421820
methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate
CID 67553054
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate
CID 141109635
methyl 3,5-dinitro-4-phenoxybenzoate
CID 54552579

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate?
The IUPAC name of methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate (CID 138705201) is methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate is COC(=O)c1cnc(SOCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate?
The InChIKey is JBFLOFPHBUOVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S/c1-20-14(17)11-7-12(16(18)19)13(15-8-11)22-21-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate?
methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate has a molecular weight of 320.33 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate is sourced from PubChem (CID 138705201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).