methyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate

C13H10N2O4S — CID 726084

IUPACmethyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O4S/c1-19-13(16)9-5-6-11(10(8-9)15(17)18)20-12-4-2-3-7-14-12/h2-8H,1H3
InChIKeyRYKLIYZZTRJJPU-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.93
Rot. Bonds4

About methyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate

methyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate (PubChem CID 726084) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is methyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate
PubChem CID726084
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Namemethyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O4S/c1-19-13(16)9-5-6-11(10(8-9)15(17)18)20-12-4-2-3-7-14-12/h2-8H,1H3
InChIKeyRYKLIYZZTRJJPU-UHFFFAOYSA-N
XLogP2.93
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.93
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'}

Analyze methyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate?
The IUPAC name of methyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate (CID 726084) is methyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate.
What is the SMILES notation for methyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate?
The canonical SMILES for methyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate is COC(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate?
The InChIKey is RYKLIYZZTRJJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c1-19-13(16)9-5-6-11(10(8-9)15(17)18)20-12-4-2-3-7-14-12/h2-8H,1H3.
What are the key properties of methyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate?
methyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate has a molecular weight of 290.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-pyridin-2-ylsulfanylbenzoate is sourced from PubChem (CID 726084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).