(8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid

C13H12N2O3 — CID 67852039

IUPAC(8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid
SMILESO=C1/C=C2/C=CC=C3NC=C(CC(C(=O)O)N1)C32
InChIInChI=1S/C13H12N2O3/c16-11-5-7-2-1-3-9-12(7)8(6-14-9)4-10(15-11)13(17)18/h1-3,5-6,10,12,14H,4H2,(H,15,16)(H,17,18)/b7-5-
InChIKeyKCNQQHVKTWWVNL-ALCCZGGFSA-N
MW244.25 g/mol
LogP0.44
Rot. Bonds1

About (8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid

(8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid (PubChem CID 67852039) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid.

Molecular Properties

Compound Name(8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid
PubChem CID67852039
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid
SMILESO=C1/C=C2/C=CC=C3NC=C(CC(C(=O)O)N1)C32
InChIInChI=1S/C13H12N2O3/c16-11-5-7-2-1-3-9-12(7)8(6-14-9)4-10(15-11)13(17)18/h1-3,5-6,10,12,14H,4H2,(H,15,16)(H,17,18)/b7-5-
InChIKeyKCNQQHVKTWWVNL-ALCCZGGFSA-N
XLogP0.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid?
The IUPAC name of (8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid (CID 67852039) is (8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid.
What is the SMILES notation for (8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid?
The canonical SMILES for (8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid is O=C1/C=C2/C=CC=C3NC=C(CC(C(=O)O)N1)C32.
What is the InChIKey of (8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid?
The InChIKey is KCNQQHVKTWWVNL-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-11-5-7-2-1-3-9-12(7)8(6-14-9)4-10(15-11)13(17)18/h1-3,5-6,10,12,14H,4H2,(H,15,16)(H,17,18)/b7-5-.
What are the key properties of (8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid?
(8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 0.44, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid is sourced from PubChem (CID 67852039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).