4-(dimethylamino)cyclohepta-1,3,5-triene-1-carbaldehyde

C10H13NO — CID 142850761

IUPAC4-(dimethylamino)cyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCN(C)C1=CC=C(C=O)CC=C1
InChIInChI=1S/C10H13NO/c1-11(2)10-5-3-4-9(8-12)6-7-10/h3,5-8H,4H2,1-2H3
InChIKeyXNPUHPVEVDCZJS-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.52
Rot. Bonds2

About 4-(dimethylamino)cyclohepta-1,3,5-triene-1-carbaldehyde

4-(dimethylamino)cyclohepta-1,3,5-triene-1-carbaldehyde (PubChem CID 142850761) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-(dimethylamino)cyclohepta-1,3,5-triene-1-carbaldehyde.

Molecular Properties

Compound Name4-(dimethylamino)cyclohepta-1,3,5-triene-1-carbaldehyde
PubChem CID142850761
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name4-(dimethylamino)cyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCN(C)C1=CC=C(C=O)CC=C1
InChIInChI=1S/C10H13NO/c1-11(2)10-5-3-4-9(8-12)6-7-10/h3,5-8H,4H2,1-2H3
InChIKeyXNPUHPVEVDCZJS-UHFFFAOYSA-N
XLogP1.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.52
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-(dimethylamino)cyclohepta-1,3,5-triene-1-carbaldehyde?
The IUPAC name of 4-(dimethylamino)cyclohepta-1,3,5-triene-1-carbaldehyde (CID 142850761) is 4-(dimethylamino)cyclohepta-1,3,5-triene-1-carbaldehyde.
What is the SMILES notation for 4-(dimethylamino)cyclohepta-1,3,5-triene-1-carbaldehyde?
The canonical SMILES for 4-(dimethylamino)cyclohepta-1,3,5-triene-1-carbaldehyde is CN(C)C1=CC=C(C=O)CC=C1.
What is the InChIKey of 4-(dimethylamino)cyclohepta-1,3,5-triene-1-carbaldehyde?
The InChIKey is XNPUHPVEVDCZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-11(2)10-5-3-4-9(8-12)6-7-10/h3,5-8H,4H2,1-2H3.
What are the key properties of 4-(dimethylamino)cyclohepta-1,3,5-triene-1-carbaldehyde?
4-(dimethylamino)cyclohepta-1,3,5-triene-1-carbaldehyde has a molecular weight of 163.22 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)cyclohepta-1,3,5-triene-1-carbaldehyde is sourced from PubChem (CID 142850761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).