2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid

C11H9NO4 — CID 117275588

IUPAC2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
SMILESO=C(O)c1cc2c3c(c1)oc(=O)n3CCC2
InChIInChI=1S/C11H9NO4/c13-10(14)7-4-6-2-1-3-12-9(6)8(5-7)16-11(12)15/h4-5H,1-3H2,(H,13,14)
InChIKeyPPQVYRTVKSYMSB-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.24
Rot. Bonds1

About 2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid

2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid (PubChem CID 117275588) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
PubChem CID117275588
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
SMILESO=C(O)c1cc2c3c(c1)oc(=O)n3CCC2
InChIInChI=1S/C11H9NO4/c13-10(14)7-4-6-2-1-3-12-9(6)8(5-7)16-11(12)15/h4-5H,1-3H2,(H,13,14)
InChIKeyPPQVYRTVKSYMSB-UHFFFAOYSA-N
XLogP1.24
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid?
The IUPAC name of 2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid (CID 117275588) is 2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid.
What is the SMILES notation for 2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid?
The canonical SMILES for 2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid is O=C(O)c1cc2c3c(c1)oc(=O)n3CCC2.
What is the InChIKey of 2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid?
The InChIKey is PPQVYRTVKSYMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-10(14)7-4-6-2-1-3-12-9(6)8(5-7)16-11(12)15/h4-5H,1-3H2,(H,13,14).
What are the key properties of 2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid?
2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid has a molecular weight of 219.20 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid is sourced from PubChem (CID 117275588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).