1,7-diazatricyclo[7.4.0.03,7]trideca-2,5,8,10,12-pentaene-12-carboxylic acid

C12H10N2O2 — CID 143321324

IUPAC1,7-diazatricyclo[7.4.0.03,7]trideca-2,5,8,10,12-pentaene-12-carboxylic acid
SMILESO=C(O)C1=CN2C=C3CC=CN3C=C2C=C1
InChIInChI=1S/C12H10N2O2/c15-12(16)9-3-4-11-7-13-5-1-2-10(13)8-14(11)6-9/h1,3-8H,2H2,(H,15,16)
InChIKeyCCYOBKYJACFENL-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.74
Rot. Bonds1

About 1,7-diazatricyclo[7.4.0.03,7]trideca-2,5,8,10,12-pentaene-12-carboxylic acid

1,7-diazatricyclo[7.4.0.03,7]trideca-2,5,8,10,12-pentaene-12-carboxylic acid (PubChem CID 143321324) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1,7-diazatricyclo[7.4.0.03,7]trideca-2,5,8,10,12-pentaene-12-carboxylic acid.

Molecular Properties

Compound Name1,7-diazatricyclo[7.4.0.03,7]trideca-2,5,8,10,12-pentaene-12-carboxylic acid
PubChem CID143321324
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name1,7-diazatricyclo[7.4.0.03,7]trideca-2,5,8,10,12-pentaene-12-carboxylic acid
SMILESO=C(O)C1=CN2C=C3CC=CN3C=C2C=C1
InChIInChI=1S/C12H10N2O2/c15-12(16)9-3-4-11-7-13-5-1-2-10(13)8-14(11)6-9/h1,3-8H,2H2,(H,15,16)
InChIKeyCCYOBKYJACFENL-UHFFFAOYSA-N
XLogP1.74
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,7-diazatricyclo[7.4.0.03,7]trideca-2,5,8,10,12-pentaene-12-carboxylic acid?
The IUPAC name of 1,7-diazatricyclo[7.4.0.03,7]trideca-2,5,8,10,12-pentaene-12-carboxylic acid (CID 143321324) is 1,7-diazatricyclo[7.4.0.03,7]trideca-2,5,8,10,12-pentaene-12-carboxylic acid.
What is the SMILES notation for 1,7-diazatricyclo[7.4.0.03,7]trideca-2,5,8,10,12-pentaene-12-carboxylic acid?
The canonical SMILES for 1,7-diazatricyclo[7.4.0.03,7]trideca-2,5,8,10,12-pentaene-12-carboxylic acid is O=C(O)C1=CN2C=C3CC=CN3C=C2C=C1.
What is the InChIKey of 1,7-diazatricyclo[7.4.0.03,7]trideca-2,5,8,10,12-pentaene-12-carboxylic acid?
The InChIKey is CCYOBKYJACFENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c15-12(16)9-3-4-11-7-13-5-1-2-10(13)8-14(11)6-9/h1,3-8H,2H2,(H,15,16).
What are the key properties of 1,7-diazatricyclo[7.4.0.03,7]trideca-2,5,8,10,12-pentaene-12-carboxylic acid?
1,7-diazatricyclo[7.4.0.03,7]trideca-2,5,8,10,12-pentaene-12-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diazatricyclo[7.4.0.03,7]trideca-2,5,8,10,12-pentaene-12-carboxylic acid is sourced from PubChem (CID 143321324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).