2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde

C12H12N2O — CID 144505025

IUPAC2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde
SMILESO=CCc1nc2cccc3c2n1CCC3
InChIInChI=1S/C12H12N2O/c15-8-6-11-13-10-5-1-3-9-4-2-7-14(11)12(9)10/h1,3,5,8H,2,4,6-7H2
InChIKeyZRBOYCFMHNOPHR-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.72
Rot. Bonds2

About 2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde

2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde (PubChem CID 144505025) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde
PubChem CID144505025
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde
SMILESO=CCc1nc2cccc3c2n1CCC3
InChIInChI=1S/C12H12N2O/c15-8-6-11-13-10-5-1-3-9-4-2-7-14(11)12(9)10/h1,3,5,8H,2,4,6-7H2
InChIKeyZRBOYCFMHNOPHR-UHFFFAOYSA-N
XLogP1.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.72
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-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde?
The IUPAC name of 2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde (CID 144505025) is 2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde.
What is the SMILES notation for 2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde?
The canonical SMILES for 2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde is O=CCc1nc2cccc3c2n1CCC3.
What is the InChIKey of 2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde?
The InChIKey is ZRBOYCFMHNOPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c15-8-6-11-13-10-5-1-3-9-4-2-7-14(11)12(9)10/h1,3,5,8H,2,4,6-7H2.
What are the key properties of 2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde?
2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde has a molecular weight of 200.24 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)acetaldehyde is sourced from PubChem (CID 144505025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).