3-aminocyclohepta-1,4,6-triene-1-carbaldehyde

C8H9NO — CID 142495004

IUPAC3-aminocyclohepta-1,4,6-triene-1-carbaldehyde
SMILESNC1C=CC=CC(C=O)=C1
InChIInChI=1S/C8H9NO/c9-8-4-2-1-3-7(5-8)6-10/h1-6,8H,9H2
InChIKeyLIDMERMDHVDKKK-UHFFFAOYSA-N
MW135.17 g/mol
LogP0.56
Rot. Bonds1

About 3-aminocyclohepta-1,4,6-triene-1-carbaldehyde

3-aminocyclohepta-1,4,6-triene-1-carbaldehyde (PubChem CID 142495004) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 3-aminocyclohepta-1,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name3-aminocyclohepta-1,4,6-triene-1-carbaldehyde
PubChem CID142495004
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name3-aminocyclohepta-1,4,6-triene-1-carbaldehyde
SMILESNC1C=CC=CC(C=O)=C1
InChIInChI=1S/C8H9NO/c9-8-4-2-1-3-7(5-8)6-10/h1-6,8H,9H2
InChIKeyLIDMERMDHVDKKK-UHFFFAOYSA-N
XLogP0.56
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.56
H-Bond Donors ≤ 51
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 3-aminocyclohepta-1,4,6-triene-1-carbaldehyde?
The IUPAC name of 3-aminocyclohepta-1,4,6-triene-1-carbaldehyde (CID 142495004) is 3-aminocyclohepta-1,4,6-triene-1-carbaldehyde.
What is the SMILES notation for 3-aminocyclohepta-1,4,6-triene-1-carbaldehyde?
The canonical SMILES for 3-aminocyclohepta-1,4,6-triene-1-carbaldehyde is NC1C=CC=CC(C=O)=C1.
What is the InChIKey of 3-aminocyclohepta-1,4,6-triene-1-carbaldehyde?
The InChIKey is LIDMERMDHVDKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c9-8-4-2-1-3-7(5-8)6-10/h1-6,8H,9H2.
What are the key properties of 3-aminocyclohepta-1,4,6-triene-1-carbaldehyde?
3-aminocyclohepta-1,4,6-triene-1-carbaldehyde has a molecular weight of 135.17 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminocyclohepta-1,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 142495004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).