2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid

C11H9N5O2 — CID 156876798

IUPAC2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid
SMILESNc1ncnc2c1c1ncccc1n2CC(=O)O
InChIInChI=1S/C11H9N5O2/c12-10-8-9-6(2-1-3-13-9)16(4-7(17)18)11(8)15-5-14-10/h1-3,5H,4H2,(H,17,18)(H2,12,14,15)
InChIKeyPFRBKISLKMFLHY-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.65
Rot. Bonds2

About 2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid

2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid (PubChem CID 156876798) has the molecular formula C11H9N5O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid.

Molecular Properties

Compound Name2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid
PubChem CID156876798
Molecular FormulaC11H9N5O2
Molecular Weight243.23 g/mol
Exact Mass243.08
IUPAC Name2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid
SMILESNc1ncnc2c1c1ncccc1n2CC(=O)O
InChIInChI=1S/C11H9N5O2/c12-10-8-9-6(2-1-3-13-9)16(4-7(17)18)11(8)15-5-14-10/h1-3,5H,4H2,(H,17,18)(H2,12,14,15)
InChIKeyPFRBKISLKMFLHY-UHFFFAOYSA-N
XLogP0.65
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid?
The IUPAC name of 2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid (CID 156876798) is 2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid.
What is the SMILES notation for 2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid?
The canonical SMILES for 2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid is Nc1ncnc2c1c1ncccc1n2CC(=O)O.
What is the InChIKey of 2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid?
The InChIKey is PFRBKISLKMFLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2/c12-10-8-9-6(2-1-3-13-9)16(4-7(17)18)11(8)15-5-14-10/h1-3,5H,4H2,(H,17,18)(H2,12,14,15).
What are the key properties of 2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid?
2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid has a molecular weight of 243.23 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-amino-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)acetic acid is sourced from PubChem (CID 156876798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).