2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbaldehyde

C13H11NO2 — CID 2736141

IUPAC2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbaldehyde
SMILESO=Cc1cc2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C13H11NO2/c15-8-11-7-10-4-1-3-9-5-2-6-14(12(9)10)13(11)16/h1,3-4,7-8H,2,5-6H2
InChIKeyFPZDNTSHNYEKBC-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.76
Rot. Bonds1

About 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbaldehyde

2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbaldehyde (PubChem CID 2736141) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbaldehyde.

Molecular Properties

Compound Name2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbaldehyde
PubChem CID2736141
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbaldehyde
SMILESO=Cc1cc2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C13H11NO2/c15-8-11-7-10-4-1-3-9-5-2-6-14(12(9)10)13(11)16/h1,3-4,7-8H,2,5-6H2
InChIKeyFPZDNTSHNYEKBC-UHFFFAOYSA-N
XLogP1.76
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.76
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 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbaldehyde?
The IUPAC name of 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbaldehyde (CID 2736141) is 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbaldehyde.
What is the SMILES notation for 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbaldehyde?
The canonical SMILES for 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbaldehyde is O=Cc1cc2cccc3c2n(c1=O)CCC3.
What is the InChIKey of 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbaldehyde?
The InChIKey is FPZDNTSHNYEKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c15-8-11-7-10-4-1-3-9-5-2-6-14(12(9)10)13(11)16/h1,3-4,7-8H,2,5-6H2.
What are the key properties of 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbaldehyde?
2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbaldehyde has a molecular weight of 213.24 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carbaldehyde is sourced from PubChem (CID 2736141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).