methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate

C10H12N2O5S — CID 142411399

IUPACmethyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5S/c1-16-8-4-3-7(12(14)15)10(11-8)18-6-5-9(13)17-2/h3-4H,5-6H2,1-2H3
InChIKeyZQRHSHJHIZLICI-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.65
Rot. Bonds6

About methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate

methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate (PubChem CID 142411399) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate
PubChem CID142411399
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Namemethyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5S/c1-16-8-4-3-7(12(14)15)10(11-8)18-6-5-9(13)17-2/h3-4H,5-6H2,1-2H3
InChIKeyZQRHSHJHIZLICI-UHFFFAOYSA-N
XLogP1.65
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.65
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'}

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Related Compounds

2-(3-chloropropylsulfanyl)-6-methoxy-3-nitropyridine
CID 115323207
2-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]ethanesulfonamide
CID 115323386
methyl 2-(6-methoxy-3-nitro-2-pyridinyl)acetate
CID 12036409
2-benzylsulfanyl-6-methoxy-3-nitropyridine
CID 135308487
methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate
CID 115323388
methyl 6-(2-methoxyethylsulfanyl)-5-nitropyridine-2-carboxylate
CID 114404787
CID 157299402
CID 157299402
1-(6-methoxy-3-nitro-2-pyridinyl)pentan-2-one
CID 115323440
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]butanamide
CID 113286764
3-[(6-methoxy-3-nitro-2-pyridinyl)amino]-N-methylpropanamide
CID 113286774
N-(6-methoxy-3-nitro-2-pyridinyl)pentanamide
CID 19759381
(5-nitro-6-propylsulfanyl-2-pyridinyl)hydrazine
CID 80924423

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate?
The IUPAC name of methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate (CID 142411399) is methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate is COC(=O)CCSc1nc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate?
The InChIKey is ZQRHSHJHIZLICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-16-8-4-3-7(12(14)15)10(11-8)18-6-5-9(13)17-2/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate?
methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate has a molecular weight of 272.28 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 142411399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).