4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid

C11H12N2O4S — CID 69373763

IUPAC4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
SMILESCCc1cc2c(s1)C(C(=O)O)N1CC2N(O)C1=O
InChIInChI=1S/C11H12N2O4S/c1-2-5-3-6-7-4-12(11(16)13(7)17)8(10(14)15)9(6)18-5/h3,7-8,17H,2,4H2,1H3,(H,14,15)
InChIKeyHRELTNKYCASYBV-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.62
Rot. Bonds2

About 4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid

4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid (PubChem CID 69373763) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
PubChem CID69373763
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
SMILESCCc1cc2c(s1)C(C(=O)O)N1CC2N(O)C1=O
InChIInChI=1S/C11H12N2O4S/c1-2-5-3-6-7-4-12(11(16)13(7)17)8(10(14)15)9(6)18-5/h3,7-8,17H,2,4H2,1H3,(H,14,15)
InChIKeyHRELTNKYCASYBV-UHFFFAOYSA-N
XLogP1.62
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The IUPAC name of 4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid (CID 69373763) is 4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid.
What is the SMILES notation for 4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The canonical SMILES for 4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid is CCc1cc2c(s1)C(C(=O)O)N1CC2N(O)C1=O.
What is the InChIKey of 4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The InChIKey is HRELTNKYCASYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-2-5-3-6-7-4-12(11(16)13(7)17)8(10(14)15)9(6)18-5/h3,7-8,17H,2,4H2,1H3,(H,14,15).
What are the key properties of 4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid has a molecular weight of 268.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid is sourced from PubChem (CID 69373763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).