3-methylazepine-3-carbaldehyde

C8H9NO — CID 143368419

IUPAC3-methylazepine-3-carbaldehyde
SMILESCC1(C=O)C=CC=CN=C1
InChIInChI=1S/C8H9NO/c1-8(7-10)4-2-3-5-9-6-8/h2-7H,1H3
InChIKeyGJZWXFMOMBIVMK-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.35
Rot. Bonds1

About 3-methylazepine-3-carbaldehyde

3-methylazepine-3-carbaldehyde (PubChem CID 143368419) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 3-methylazepine-3-carbaldehyde.

Molecular Properties

Compound Name3-methylazepine-3-carbaldehyde
PubChem CID143368419
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name3-methylazepine-3-carbaldehyde
SMILESCC1(C=O)C=CC=CN=C1
InChIInChI=1S/C8H9NO/c1-8(7-10)4-2-3-5-9-6-8/h2-7H,1H3
InChIKeyGJZWXFMOMBIVMK-UHFFFAOYSA-N
XLogP1.35
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.35
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 3-methylazepine-3-carbaldehyde?
The IUPAC name of 3-methylazepine-3-carbaldehyde (CID 143368419) is 3-methylazepine-3-carbaldehyde.
What is the SMILES notation for 3-methylazepine-3-carbaldehyde?
The canonical SMILES for 3-methylazepine-3-carbaldehyde is CC1(C=O)C=CC=CN=C1.
What is the InChIKey of 3-methylazepine-3-carbaldehyde?
The InChIKey is GJZWXFMOMBIVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-8(7-10)4-2-3-5-9-6-8/h2-7H,1H3.
What are the key properties of 3-methylazepine-3-carbaldehyde?
3-methylazepine-3-carbaldehyde has a molecular weight of 135.17 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylazepine-3-carbaldehyde is sourced from PubChem (CID 143368419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).