10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethyl formate

C11H15N3O2 — CID 167338758

IUPAC10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethyl formate
SMILESO=COCC1C2CCc3n[nH]nc3CCC21
InChIInChI=1S/C11H15N3O2/c15-6-16-5-9-7-1-3-10-11(13-14-12-10)4-2-8(7)9/h6-9H,1-5H2,(H,12,13,14)
InChIKeyGPSIBGVFZKELCW-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.72
Rot. Bonds3

About 10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethyl formate

10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethyl formate (PubChem CID 167338758) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethyl formate.

Molecular Properties

Compound Name10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethyl formate
PubChem CID167338758
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethyl formate
SMILESO=COCC1C2CCc3n[nH]nc3CCC21
InChIInChI=1S/C11H15N3O2/c15-6-16-5-9-7-1-3-10-11(13-14-12-10)4-2-8(7)9/h6-9H,1-5H2,(H,12,13,14)
InChIKeyGPSIBGVFZKELCW-UHFFFAOYSA-N
XLogP0.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethyl formate?
The IUPAC name of 10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethyl formate (CID 167338758) is 10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethyl formate.
What is the SMILES notation for 10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethyl formate?
The canonical SMILES for 10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethyl formate is O=COCC1C2CCc3n[nH]nc3CCC21.
What is the InChIKey of 10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethyl formate?
The InChIKey is GPSIBGVFZKELCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c15-6-16-5-9-7-1-3-10-11(13-14-12-10)4-2-8(7)9/h6-9H,1-5H2,(H,12,13,14).
What are the key properties of 10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethyl formate?
10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethyl formate has a molecular weight of 221.26 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-ylmethyl formate is sourced from PubChem (CID 167338758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).