2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid

C14H15N3O3 — CID 53213449

IUPAC2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid
SMILESO=C(O)Cn1cnc2nc3c(cc2c1=O)CCCCC3
InChIInChI=1S/C14H15N3O3/c18-12(19)7-17-8-15-13-10(14(17)20)6-9-4-2-1-3-5-11(9)16-13/h6,8H,1-5,7H2,(H,18,19)
InChIKeyZBJFPOXKTNATEB-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.14
Rot. Bonds2

About 2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid

2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid (PubChem CID 53213449) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid.

Molecular Properties

Compound Name2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid
PubChem CID53213449
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid
SMILESO=C(O)Cn1cnc2nc3c(cc2c1=O)CCCCC3
InChIInChI=1S/C14H15N3O3/c18-12(19)7-17-8-15-13-10(14(17)20)6-9-4-2-1-3-5-11(9)16-13/h6,8H,1-5,7H2,(H,18,19)
InChIKeyZBJFPOXKTNATEB-UHFFFAOYSA-N
XLogP1.14
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid?
The IUPAC name of 2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid (CID 53213449) is 2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid.
What is the SMILES notation for 2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid?
The canonical SMILES for 2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid is O=C(O)Cn1cnc2nc3c(cc2c1=O)CCCCC3.
What is the InChIKey of 2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid?
The InChIKey is ZBJFPOXKTNATEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-12(19)7-17-8-15-13-10(14(17)20)6-9-4-2-1-3-5-11(9)16-13/h6,8H,1-5,7H2,(H,18,19).
What are the key properties of 2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid?
2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid has a molecular weight of 273.29 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid is sourced from PubChem (CID 53213449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).