1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate

C14H15NO2 — CID 174389343

IUPAC1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate
SMILESCC(OC=O)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C14H15NO2/c1-10(17-9-16)13-8-15-7-3-5-11-4-2-6-12(13)14(11)15/h2,4,6,8-10H,3,5,7H2,1H3
InChIKeyQVCOINJXAKKSDE-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.82
Rot. Bonds3

About 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate

1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate (PubChem CID 174389343) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate.

Molecular Properties

Compound Name1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate
PubChem CID174389343
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate
SMILESCC(OC=O)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C14H15NO2/c1-10(17-9-16)13-8-15-7-3-5-11-4-2-6-12(13)14(11)15/h2,4,6,8-10H,3,5,7H2,1H3
InChIKeyQVCOINJXAKKSDE-UHFFFAOYSA-N
XLogP2.82
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate?
The IUPAC name of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate (CID 174389343) is 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate.
What is the SMILES notation for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate?
The canonical SMILES for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate is CC(OC=O)c1cn2c3c(cccc13)CCC2.
What is the InChIKey of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate?
The InChIKey is QVCOINJXAKKSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10(17-9-16)13-8-15-7-3-5-11-4-2-6-12(13)14(11)15/h2,4,6,8-10H,3,5,7H2,1H3.
What are the key properties of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate?
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate has a molecular weight of 229.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate is sourced from PubChem (CID 174389343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).