6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid

C12H14N2O3 — CID 123548398

IUPAC6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid
SMILESO=C(O)c1cc(=O)n2c(n1)C1CCC(CC1)C2
InChIInChI=1S/C12H14N2O3/c15-10-5-9(12(16)17)13-11-8-3-1-7(2-4-8)6-14(10)11/h5,7-8H,1-4,6H2,(H,16,17)
InChIKeyIWJCYXOFOXJRLG-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.23
Rot. Bonds1

About 6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid

6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid (PubChem CID 123548398) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid.

Molecular Properties

Compound Name6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid
PubChem CID123548398
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid
SMILESO=C(O)c1cc(=O)n2c(n1)C1CCC(CC1)C2
InChIInChI=1S/C12H14N2O3/c15-10-5-9(12(16)17)13-11-8-3-1-7(2-4-8)6-14(10)11/h5,7-8H,1-4,6H2,(H,16,17)
InChIKeyIWJCYXOFOXJRLG-UHFFFAOYSA-N
XLogP1.23
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,7-Diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid
CID 91397967
6-Oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
CID 123458120
4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
CID 152560099

Frequently Asked Questions

What is the IUPAC name of 6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid?
The IUPAC name of 6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid (CID 123548398) is 6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid.
What is the SMILES notation for 6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid?
The canonical SMILES for 6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid is O=C(O)c1cc(=O)n2c(n1)C1CCC(CC1)C2.
What is the InChIKey of 6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid?
The InChIKey is IWJCYXOFOXJRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-10-5-9(12(16)17)13-11-8-3-1-7(2-4-8)6-14(10)11/h5,7-8H,1-4,6H2,(H,16,17).
What are the key properties of 6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid?
6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid is sourced from PubChem (CID 123548398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).