1-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)ethanesulfonic acid

C9H12N2O6S — CID 88692965

IUPAC1-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)ethanesulfonic acid
SMILESCc1cc(=O)n(C(C)S(=O)(=O)O)c(O)c1C(N)=O
InChIInChI=1S/C9H12N2O6S/c1-4-3-6(12)11(5(2)18(15,16)17)9(14)7(4)8(10)13/h3,5,14H,1-2H3,(H2,10,13)(H,15,16,17)
InChIKeyIPGPBAJOVPFBON-UHFFFAOYSA-N
MW276.27 g/mol
LogP-0.63
Rot. Bonds3

About 1-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)ethanesulfonic acid

1-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)ethanesulfonic acid (PubChem CID 88692965) has the molecular formula C9H12N2O6S and a molecular weight of 276.27 g/mol. Its IUPAC name is 1-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)ethanesulfonic acid
PubChem CID88692965
Molecular FormulaC9H12N2O6S
Molecular Weight276.27 g/mol
Exact Mass276.04
IUPAC Name1-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)ethanesulfonic acid
SMILESCc1cc(=O)n(C(C)S(=O)(=O)O)c(O)c1C(N)=O
InChIInChI=1S/C9H12N2O6S/c1-4-3-6(12)11(5(2)18(15,16)17)9(14)7(4)8(10)13/h3,5,14H,1-2H3,(H2,10,13)(H,15,16,17)
InChIKeyIPGPBAJOVPFBON-UHFFFAOYSA-N
XLogP-0.63
TPSA139.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)ethanesulfonic acid?
The IUPAC name of 1-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)ethanesulfonic acid (CID 88692965) is 1-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)ethanesulfonic acid.
What is the SMILES notation for 1-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)ethanesulfonic acid?
The canonical SMILES for 1-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)ethanesulfonic acid is Cc1cc(=O)n(C(C)S(=O)(=O)O)c(O)c1C(N)=O.
What is the InChIKey of 1-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)ethanesulfonic acid?
The InChIKey is IPGPBAJOVPFBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O6S/c1-4-3-6(12)11(5(2)18(15,16)17)9(14)7(4)8(10)13/h3,5,14H,1-2H3,(H2,10,13)(H,15,16,17).
What are the key properties of 1-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)ethanesulfonic acid?
1-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)ethanesulfonic acid has a molecular weight of 276.27 g/mol, XLogP of -0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamoyl-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)ethanesulfonic acid is sourced from PubChem (CID 88692965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).