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

C8H8N2O4S — CID 2727613

IUPAC2-[(3-nitro-2-pyridinyl)sulfanyl]propanoic acid
SMILESCC(Sc1ncccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C8H8N2O4S/c1-5(8(11)12)15-7-6(10(13)14)3-2-4-9-7/h2-5H,1H3,(H,11,12)
InChIKeyMUDNTVKNHDLQJN-UHFFFAOYSA-N
MW228.23 g/mol
LogP1.55
Rot. Bonds4

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

2-[(3-nitro-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 2727613) has the molecular formula C8H8N2O4S and a molecular weight of 228.23 g/mol. Its IUPAC name is 2-[(3-nitro-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-nitro-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID2727613
Molecular FormulaC8H8N2O4S
Molecular Weight228.23 g/mol
Exact Mass228.02
IUPAC Name2-[(3-nitro-2-pyridinyl)sulfanyl]propanoic acid
SMILESCC(Sc1ncccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C8H8N2O4S/c1-5(8(11)12)15-7-6(10(13)14)3-2-4-9-7/h2-5H,1H3,(H,11,12)
InChIKeyMUDNTVKNHDLQJN-UHFFFAOYSA-N
XLogP1.55
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(3-nitro-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(3-nitro-2-pyridinyl)sulfanyl]propanoic acid (CID 2727613) is 2-[(3-nitro-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(3-nitro-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(3-nitro-2-pyridinyl)sulfanyl]propanoic acid is CC(Sc1ncccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(3-nitro-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is MUDNTVKNHDLQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S/c1-5(8(11)12)15-7-6(10(13)14)3-2-4-9-7/h2-5H,1H3,(H,11,12).
What are the key properties of 2-[(3-nitro-2-pyridinyl)sulfanyl]propanoic acid?
2-[(3-nitro-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 228.23 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 2727613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).