3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid

C8H9N3O4S — CID 79825659

IUPAC3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
SMILESNc1nc(SCCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O4S/c9-8-5(11(14)15)1-2-6(10-8)16-4-3-7(12)13/h1-2H,3-4H2,(H2,9,10)(H,12,13)
InChIKeyAQUIRDQXWPCXGZ-UHFFFAOYSA-N
MW243.24 g/mol
LogP1.14
Rot. Bonds5

About 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid

3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 79825659) has the molecular formula C8H9N3O4S and a molecular weight of 243.24 g/mol. Its IUPAC name is 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID79825659
Molecular FormulaC8H9N3O4S
Molecular Weight243.24 g/mol
Exact Mass243.03
IUPAC Name3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
SMILESNc1nc(SCCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O4S/c9-8-5(11(14)15)1-2-6(10-8)16-4-3-7(12)13/h1-2H,3-4H2,(H2,9,10)(H,12,13)
InChIKeyAQUIRDQXWPCXGZ-UHFFFAOYSA-N
XLogP1.14
TPSA119.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 51.14
H-Bond Donors ≤ 52
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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Related Compounds

tert-butyl 4-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]butanoate
CID 148695842
tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 59312893
3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 79815553
methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79828136
3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 43386295
6-(4-methylphenyl)sulfanyl-3-nitropyridin-2-amine
CID 79016523
3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid
CID 79826424
4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 81066215
3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid
CID 549214
3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 123906033
3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid
CID 68711250
4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid
CID 79826488

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid (CID 79825659) is 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid is Nc1nc(SCCC(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is AQUIRDQXWPCXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4S/c9-8-5(11(14)15)1-2-6(10-8)16-4-3-7(12)13/h1-2H,3-4H2,(H2,9,10)(H,12,13).
What are the key properties of 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid?
3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 243.24 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 79825659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).