methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate

C10H13N3O4S — CID 79828136

IUPACmethyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C10H13N3O4S/c1-6(10(14)17-2)5-18-8-4-3-7(13(15)16)9(11)12-8/h3-4,6H,5H2,1-2H3,(H2,11,12)
InChIKeyQZVIJFRYABAFGV-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.47
Rot. Bonds5

About methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate

methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate (PubChem CID 79828136) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
PubChem CID79828136
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Namemethyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C10H13N3O4S/c1-6(10(14)17-2)5-18-8-4-3-7(13(15)16)9(11)12-8/h3-4,6H,5H2,1-2H3,(H2,11,12)
InChIKeyQZVIJFRYABAFGV-UHFFFAOYSA-N
XLogP1.47
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
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

methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate
CID 80711867
3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 79815553
methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate
CID 79815567
methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate
CID 79826081
methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate
CID 113333872
tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 59312893
3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 79825659
tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate
CID 148695842
methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 104507567
methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate
CID 66115797
methyl 2-methyl-3-pyridazin-3-ylsulfanylpropanoate
CID 66115358
methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate (CID 79828136) is methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate is COC(=O)C(C)CSc1ccc([N+](=O)[O-])c(N)n1.
What is the InChIKey of methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate?
The InChIKey is QZVIJFRYABAFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-6(10(14)17-2)5-18-8-4-3-7(13(15)16)9(11)12-8/h3-4,6H,5H2,1-2H3,(H2,11,12).
What are the key properties of methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate?
methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate has a molecular weight of 271.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 79828136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).