4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde

C12H15NO2 — CID 88943879

IUPAC4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde
SMILESCC1CCN(C2C=CC(C=O)=CC2)C1=O
InChIInChI=1S/C12H15NO2/c1-9-6-7-13(12(9)15)11-4-2-10(8-14)3-5-11/h2-4,8-9,11H,5-7H2,1H3
InChIKeyQNRDRHQKXUZVGE-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.31
Rot. Bonds2

About 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde

4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 88943879) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde
PubChem CID88943879
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde
SMILESCC1CCN(C2C=CC(C=O)=CC2)C1=O
InChIInChI=1S/C12H15NO2/c1-9-6-7-13(12(9)15)11-4-2-10(8-14)3-5-11/h2-4,8-9,11H,5-7H2,1H3
InChIKeyQNRDRHQKXUZVGE-UHFFFAOYSA-N
XLogP1.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde (CID 88943879) is 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde is CC1CCN(C2C=CC(C=O)=CC2)C1=O.
What is the InChIKey of 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is QNRDRHQKXUZVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-6-7-13(12(9)15)11-4-2-10(8-14)3-5-11/h2-4,8-9,11H,5-7H2,1H3.
What are the key properties of 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde?
4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 205.26 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 88943879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).