2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid

C15H10N4O2 — CID 23440944

IUPAC2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid
SMILESO=C(O)c1ncn2c1Cc1cncnc1-c1ccccc1-2
InChIInChI=1S/C15H10N4O2/c20-15(21)14-12-5-9-6-16-7-17-13(9)10-3-1-2-4-11(10)19(12)8-18-14/h1-4,6-8H,5H2,(H,20,21)
InChIKeyAFLUDHOOHRUDGD-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.93
Rot. Bonds1

About 2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid

2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid (PubChem CID 23440944) has the molecular formula C15H10N4O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid.

Molecular Properties

Compound Name2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid
PubChem CID23440944
Molecular FormulaC15H10N4O2
Molecular Weight278.27 g/mol
Exact Mass278.08
IUPAC Name2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid
SMILESO=C(O)c1ncn2c1Cc1cncnc1-c1ccccc1-2
InChIInChI=1S/C15H10N4O2/c20-15(21)14-12-5-9-6-16-7-17-13(9)10-3-1-2-4-11(10)19(12)8-18-14/h1-4,6-8H,5H2,(H,20,21)
InChIKeyAFLUDHOOHRUDGD-UHFFFAOYSA-N
XLogP1.93
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid?
The IUPAC name of 2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid (CID 23440944) is 2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid.
What is the SMILES notation for 2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid?
The canonical SMILES for 2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid is O=C(O)c1ncn2c1Cc1cncnc1-c1ccccc1-2.
What is the InChIKey of 2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid?
The InChIKey is AFLUDHOOHRUDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2/c20-15(21)14-12-5-9-6-16-7-17-13(9)10-3-1-2-4-11(10)19(12)8-18-14/h1-4,6-8H,5H2,(H,20,21).
What are the key properties of 2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid?
2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid has a molecular weight of 278.27 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid is sourced from PubChem (CID 23440944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).