7-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde

C8H8NO+ — CID 163999203

IUPAC7-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde
SMILESCC1=[N+]=CC=C(C=O)C=C1
InChIInChI=1S/C8H8NO/c1-7-2-3-8(6-10)4-5-9-7/h2-6H,1H3/q+1
InChIKeyZFCGYKCNLMWINR-UHFFFAOYSA-N
MW134.16 g/mol
LogP0.28
Rot. Bonds1

About 7-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde

7-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde (PubChem CID 163999203) has the molecular formula C8H8NO+ and a molecular weight of 134.16 g/mol. Its IUPAC name is 7-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde.

Molecular Properties

Compound Name7-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde
PubChem CID163999203
Molecular FormulaC8H8NO+
Molecular Weight134.16 g/mol
Exact Mass134.06
IUPAC Name7-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde
SMILESCC1=[N+]=CC=C(C=O)C=C1
InChIInChI=1S/C8H8NO/c1-7-2-3-8(6-10)4-5-9-7/h2-6H,1H3/q+1
InChIKeyZFCGYKCNLMWINR-UHFFFAOYSA-N
XLogP0.28
TPSA31.17 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde?
The IUPAC name of 7-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde (CID 163999203) is 7-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde.
What is the SMILES notation for 7-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde?
The canonical SMILES for 7-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde is CC1=[N+]=CC=C(C=O)C=C1.
What is the InChIKey of 7-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde?
The InChIKey is ZFCGYKCNLMWINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8NO/c1-7-2-3-8(6-10)4-5-9-7/h2-6H,1H3/q+1.
What are the key properties of 7-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde?
7-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde has a molecular weight of 134.16 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-4-carbaldehyde is sourced from PubChem (CID 163999203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).