5-ethyl-4-methyl-3H-azepine-7-carbaldehyde

C10H13NO — CID 91462545

IUPAC5-ethyl-4-methyl-3H-azepine-7-carbaldehyde
SMILESCCC1=C(C)CC=NC(C=O)=C1
InChIInChI=1S/C10H13NO/c1-3-9-6-10(7-12)11-5-4-8(9)2/h5-7H,3-4H2,1-2H3
InChIKeyUQPYDDUNWOFIES-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.27
Rot. Bonds2

About 5-ethyl-4-methyl-3H-azepine-7-carbaldehyde

5-ethyl-4-methyl-3H-azepine-7-carbaldehyde (PubChem CID 91462545) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 5-ethyl-4-methyl-3H-azepine-7-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-4-methyl-3H-azepine-7-carbaldehyde
PubChem CID91462545
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name5-ethyl-4-methyl-3H-azepine-7-carbaldehyde
SMILESCCC1=C(C)CC=NC(C=O)=C1
InChIInChI=1S/C10H13NO/c1-3-9-6-10(7-12)11-5-4-8(9)2/h5-7H,3-4H2,1-2H3
InChIKeyUQPYDDUNWOFIES-UHFFFAOYSA-N
XLogP2.27
TPSA29.43 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 ≤ 52.27
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 5-ethyl-4-methyl-3H-azepine-7-carbaldehyde?
The IUPAC name of 5-ethyl-4-methyl-3H-azepine-7-carbaldehyde (CID 91462545) is 5-ethyl-4-methyl-3H-azepine-7-carbaldehyde.
What is the SMILES notation for 5-ethyl-4-methyl-3H-azepine-7-carbaldehyde?
The canonical SMILES for 5-ethyl-4-methyl-3H-azepine-7-carbaldehyde is CCC1=C(C)CC=NC(C=O)=C1.
What is the InChIKey of 5-ethyl-4-methyl-3H-azepine-7-carbaldehyde?
The InChIKey is UQPYDDUNWOFIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-9-6-10(7-12)11-5-4-8(9)2/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-ethyl-4-methyl-3H-azepine-7-carbaldehyde?
5-ethyl-4-methyl-3H-azepine-7-carbaldehyde has a molecular weight of 163.22 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-methyl-3H-azepine-7-carbaldehyde is sourced from PubChem (CID 91462545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).