methyl 6-(2-aminophenyl)sulfanyl-5-nitropyridine-3-carboxylate

C13H11N3O4S — CID 2746912

IUPACmethyl 6-(2-aminophenyl)sulfanyl-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Sc2ccccc2N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O4S/c1-20-13(17)8-6-10(16(18)19)12(15-7-8)21-11-5-3-2-4-9(11)14/h2-7H,14H2,1H3
InChIKeyHAVCVNLNPOFDFE-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.51
Rot. Bonds4

About methyl 6-(2-aminophenyl)sulfanyl-5-nitropyridine-3-carboxylate

methyl 6-(2-aminophenyl)sulfanyl-5-nitropyridine-3-carboxylate (PubChem CID 2746912) has the molecular formula C13H11N3O4S and a molecular weight of 305.32 g/mol. Its IUPAC name is methyl 6-(2-aminophenyl)sulfanyl-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-aminophenyl)sulfanyl-5-nitropyridine-3-carboxylate
PubChem CID2746912
Molecular FormulaC13H11N3O4S
Molecular Weight305.32 g/mol
Exact Mass305.05
IUPAC Namemethyl 6-(2-aminophenyl)sulfanyl-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Sc2ccccc2N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O4S/c1-20-13(17)8-6-10(16(18)19)12(15-7-8)21-11-5-3-2-4-9(11)14/h2-7H,14H2,1H3
InChIKeyHAVCVNLNPOFDFE-UHFFFAOYSA-N
XLogP2.51
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-aminophenyl)sulfanyl-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-(2-aminophenyl)sulfanyl-5-nitropyridine-3-carboxylate (CID 2746912) is methyl 6-(2-aminophenyl)sulfanyl-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(2-aminophenyl)sulfanyl-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-(2-aminophenyl)sulfanyl-5-nitropyridine-3-carboxylate is COC(=O)c1cnc(Sc2ccccc2N)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 6-(2-aminophenyl)sulfanyl-5-nitropyridine-3-carboxylate?
The InChIKey is HAVCVNLNPOFDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c1-20-13(17)8-6-10(16(18)19)12(15-7-8)21-11-5-3-2-4-9(11)14/h2-7H,14H2,1H3.
What are the key properties of methyl 6-(2-aminophenyl)sulfanyl-5-nitropyridine-3-carboxylate?
methyl 6-(2-aminophenyl)sulfanyl-5-nitropyridine-3-carboxylate has a molecular weight of 305.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-aminophenyl)sulfanyl-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 2746912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).