3-(dimethylamino)-6-oxocyclohexene-1-carbaldehyde

C9H13NO2 — CID 89105649

IUPAC3-(dimethylamino)-6-oxocyclohexene-1-carbaldehyde
SMILESCN(C)C1C=C(C=O)C(=O)CC1
InChIInChI=1S/C9H13NO2/c1-10(2)8-3-4-9(12)7(5-8)6-11/h5-6,8H,3-4H2,1-2H3
InChIKeyCRVYDOMJVNRXSG-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.40
Rot. Bonds2

About 3-(dimethylamino)-6-oxocyclohexene-1-carbaldehyde

3-(dimethylamino)-6-oxocyclohexene-1-carbaldehyde (PubChem CID 89105649) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-(dimethylamino)-6-oxocyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name3-(dimethylamino)-6-oxocyclohexene-1-carbaldehyde
PubChem CID89105649
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-(dimethylamino)-6-oxocyclohexene-1-carbaldehyde
SMILESCN(C)C1C=C(C=O)C(=O)CC1
InChIInChI=1S/C9H13NO2/c1-10(2)8-3-4-9(12)7(5-8)6-11/h5-6,8H,3-4H2,1-2H3
InChIKeyCRVYDOMJVNRXSG-UHFFFAOYSA-N
XLogP0.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-6-oxocyclohexene-1-carbaldehyde?
The IUPAC name of 3-(dimethylamino)-6-oxocyclohexene-1-carbaldehyde (CID 89105649) is 3-(dimethylamino)-6-oxocyclohexene-1-carbaldehyde.
What is the SMILES notation for 3-(dimethylamino)-6-oxocyclohexene-1-carbaldehyde?
The canonical SMILES for 3-(dimethylamino)-6-oxocyclohexene-1-carbaldehyde is CN(C)C1C=C(C=O)C(=O)CC1.
What is the InChIKey of 3-(dimethylamino)-6-oxocyclohexene-1-carbaldehyde?
The InChIKey is CRVYDOMJVNRXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-10(2)8-3-4-9(12)7(5-8)6-11/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 3-(dimethylamino)-6-oxocyclohexene-1-carbaldehyde?
3-(dimethylamino)-6-oxocyclohexene-1-carbaldehyde has a molecular weight of 167.21 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-6-oxocyclohexene-1-carbaldehyde is sourced from PubChem (CID 89105649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).