(4-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate

C14H12N2O4S — CID 2427957

IUPAC(4-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4S/c1-21-13-12(3-2-8-15-13)14(17)20-9-10-4-6-11(7-5-10)16(18)19/h2-8H,9H2,1H3
InChIKeyPQBHSQYITFRASP-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.07
Rot. Bonds5

About (4-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate

(4-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2427957) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2427957
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name(4-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4S/c1-21-13-12(3-2-8-15-13)14(17)20-9-10-4-6-11(7-5-10)16(18)19/h2-8H,9H2,1H3
InChIKeyPQBHSQYITFRASP-UHFFFAOYSA-N
XLogP3.07
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 2427957) is (4-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is PQBHSQYITFRASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-21-13-12(3-2-8-15-13)14(17)20-9-10-4-6-11(7-5-10)16(18)19/h2-8H,9H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(4-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 304.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2427957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).