2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid

C10H7N3O3S — CID 147223090

IUPAC2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid
SMILES[C-]#[N+]c1c(C)c(C#N)c(SCC(=O)O)[nH]c1=O
InChIInChI=1S/C10H7N3O3S/c1-5-6(3-11)10(17-4-7(14)15)13-9(16)8(5)12-2/h4H2,1H3,(H,13,16)(H,14,15)
InChIKeyCHLNOGOYMBFAJT-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.28
Rot. Bonds3

About 2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid

2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid (PubChem CID 147223090) has the molecular formula C10H7N3O3S and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid
PubChem CID147223090
Molecular FormulaC10H7N3O3S
Molecular Weight249.25 g/mol
Exact Mass249.02
IUPAC Name2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid
SMILES[C-]#[N+]c1c(C)c(C#N)c(SCC(=O)O)[nH]c1=O
InChIInChI=1S/C10H7N3O3S/c1-5-6(3-11)10(17-4-7(14)15)13-9(16)8(5)12-2/h4H2,1H3,(H,13,16)(H,14,15)
InChIKeyCHLNOGOYMBFAJT-UHFFFAOYSA-N
XLogP1.28
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid (CID 147223090) is 2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid is [C-]#[N+]c1c(C)c(C#N)c(SCC(=O)O)[nH]c1=O.
What is the InChIKey of 2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid?
The InChIKey is CHLNOGOYMBFAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3S/c1-5-6(3-11)10(17-4-7(14)15)13-9(16)8(5)12-2/h4H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid?
2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid has a molecular weight of 249.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 147223090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).