1-(diethylamino)cyclohexa-2,4-diene-1-carbaldehyde

C11H17NO — CID 90895208

IUPAC1-(diethylamino)cyclohexa-2,4-diene-1-carbaldehyde
SMILESCCN(CC)C1(C=O)C=CC=CC1
InChIInChI=1S/C11H17NO/c1-3-12(4-2)11(10-13)8-6-5-7-9-11/h5-8,10H,3-4,9H2,1-2H3
InChIKeyNKQVKIRSSPKRRC-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.78
Rot. Bonds4

About 1-(diethylamino)cyclohexa-2,4-diene-1-carbaldehyde

1-(diethylamino)cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 90895208) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(diethylamino)cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1-(diethylamino)cyclohexa-2,4-diene-1-carbaldehyde
PubChem CID90895208
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(diethylamino)cyclohexa-2,4-diene-1-carbaldehyde
SMILESCCN(CC)C1(C=O)C=CC=CC1
InChIInChI=1S/C11H17NO/c1-3-12(4-2)11(10-13)8-6-5-7-9-11/h5-8,10H,3-4,9H2,1-2H3
InChIKeyNKQVKIRSSPKRRC-UHFFFAOYSA-N
XLogP1.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.78
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 1-(diethylamino)cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1-(diethylamino)cyclohexa-2,4-diene-1-carbaldehyde (CID 90895208) is 1-(diethylamino)cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1-(diethylamino)cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1-(diethylamino)cyclohexa-2,4-diene-1-carbaldehyde is CCN(CC)C1(C=O)C=CC=CC1.
What is the InChIKey of 1-(diethylamino)cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is NKQVKIRSSPKRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-12(4-2)11(10-13)8-6-5-7-9-11/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 1-(diethylamino)cyclohexa-2,4-diene-1-carbaldehyde?
1-(diethylamino)cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 179.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 90895208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).