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

C12H16N2O2 — CID 91397967

IUPAC3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid
SMILESO=C(O)C1=CCN2CC3CCC(CC3)C2=N1
InChIInChI=1S/C12H16N2O2/c15-12(16)10-5-6-14-7-8-1-3-9(4-2-8)11(14)13-10/h5,8-9H,1-4,6-7H2,(H,15,16)
InChIKeyMNPHZBHXFNSQQB-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.49
Rot. Bonds1

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

3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid (PubChem CID 91397967) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid.

Molecular Properties

Compound Name3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid
PubChem CID91397967
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid
SMILESO=C(O)C1=CCN2CC3CCC(CC3)C2=N1
InChIInChI=1S/C12H16N2O2/c15-12(16)10-5-6-14-7-8-1-3-9(4-2-8)11(14)13-10/h5,8-9H,1-4,6-7H2,(H,15,16)
InChIKeyMNPHZBHXFNSQQB-UHFFFAOYSA-N
XLogP1.49
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid
CID 123548398

Frequently Asked Questions

What is the IUPAC name of 3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid?
The IUPAC name of 3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid (CID 91397967) is 3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid.
What is the SMILES notation for 3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid?
The canonical SMILES for 3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid is O=C(O)C1=CCN2CC3CCC(CC3)C2=N1.
What is the InChIKey of 3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid?
The InChIKey is MNPHZBHXFNSQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-12(16)10-5-6-14-7-8-1-3-9(4-2-8)11(14)13-10/h5,8-9H,1-4,6-7H2,(H,15,16).
What are the key properties of 3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid?
3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid is sourced from PubChem (CID 91397967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).