2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde

C15H16N2O2 — CID 59257890

IUPAC2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde
SMILESCN1C(=O)CCCn2cc(CC=O)c3cccc1c32
InChIInChI=1S/C15H16N2O2/c1-16-13-5-2-4-12-11(7-9-18)10-17(15(12)13)8-3-6-14(16)19/h2,4-5,9-10H,3,6-8H2,1H3
InChIKeyHZUNKUJKOVGMMG-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.14
Rot. Bonds2

About 2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde

2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde (PubChem CID 59257890) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde
PubChem CID59257890
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde
SMILESCN1C(=O)CCCn2cc(CC=O)c3cccc1c32
InChIInChI=1S/C15H16N2O2/c1-16-13-5-2-4-12-11(7-9-18)10-17(15(12)13)8-3-6-14(16)19/h2,4-5,9-10H,3,6-8H2,1H3
InChIKeyHZUNKUJKOVGMMG-UHFFFAOYSA-N
XLogP2.14
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.14
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-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde?
The IUPAC name of 2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde (CID 59257890) is 2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde.
What is the SMILES notation for 2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde?
The canonical SMILES for 2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde is CN1C(=O)CCCn2cc(CC=O)c3cccc1c32.
What is the InChIKey of 2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde?
The InChIKey is HZUNKUJKOVGMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-16-13-5-2-4-12-11(7-9-18)10-17(15(12)13)8-3-6-14(16)19/h2,4-5,9-10H,3,6-8H2,1H3.
What are the key properties of 2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde?
2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde has a molecular weight of 256.30 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde is sourced from PubChem (CID 59257890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).