1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbaldehyde

C12H17NO3 — CID 85427594

IUPAC1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbaldehyde
SMILESCC1(C=O)CC2(C)CC(C)(C1)C(=O)NC2=O
InChIInChI=1S/C12H17NO3/c1-10(7-14)4-11(2)6-12(3,5-10)9(16)13-8(11)15/h7H,4-6H2,1-3H3,(H,13,15,16)
InChIKeyUTRZTXCHDFTIKW-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.04
Rot. Bonds1

About 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbaldehyde

1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbaldehyde (PubChem CID 85427594) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbaldehyde.

Molecular Properties

Compound Name1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbaldehyde
PubChem CID85427594
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbaldehyde
SMILESCC1(C=O)CC2(C)CC(C)(C1)C(=O)NC2=O
InChIInChI=1S/C12H17NO3/c1-10(7-14)4-11(2)6-12(3,5-10)9(16)13-8(11)15/h7H,4-6H2,1-3H3,(H,13,15,16)
InChIKeyUTRZTXCHDFTIKW-UHFFFAOYSA-N
XLogP1.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbaldehyde?
The IUPAC name of 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbaldehyde (CID 85427594) is 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbaldehyde.
What is the SMILES notation for 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbaldehyde?
The canonical SMILES for 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbaldehyde is CC1(C=O)CC2(C)CC(C)(C1)C(=O)NC2=O.
What is the InChIKey of 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbaldehyde?
The InChIKey is UTRZTXCHDFTIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-10(7-14)4-11(2)6-12(3,5-10)9(16)13-8(11)15/h7H,4-6H2,1-3H3,(H,13,15,16).
What are the key properties of 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbaldehyde?
1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbaldehyde has a molecular weight of 223.27 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbaldehyde is sourced from PubChem (CID 85427594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).