6-ethyl-6-methylazepine-2-carbaldehyde

C10H13NO — CID 175623753

IUPAC6-ethyl-6-methylazepine-2-carbaldehyde
SMILESCCC1(C)C=CC=C(C=O)N=C1
InChIInChI=1S/C10H13NO/c1-3-10(2)6-4-5-9(7-12)11-8-10/h4-8H,3H2,1-2H3
InChIKeyHBCVUWCEGCVYFK-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.13
Rot. Bonds2

About 6-ethyl-6-methylazepine-2-carbaldehyde

6-ethyl-6-methylazepine-2-carbaldehyde (PubChem CID 175623753) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 6-ethyl-6-methylazepine-2-carbaldehyde.

Molecular Properties

Compound Name6-ethyl-6-methylazepine-2-carbaldehyde
PubChem CID175623753
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name6-ethyl-6-methylazepine-2-carbaldehyde
SMILESCCC1(C)C=CC=C(C=O)N=C1
InChIInChI=1S/C10H13NO/c1-3-10(2)6-4-5-9(7-12)11-8-10/h4-8H,3H2,1-2H3
InChIKeyHBCVUWCEGCVYFK-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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 6-ethyl-6-methylazepine-2-carbaldehyde?
The IUPAC name of 6-ethyl-6-methylazepine-2-carbaldehyde (CID 175623753) is 6-ethyl-6-methylazepine-2-carbaldehyde.
What is the SMILES notation for 6-ethyl-6-methylazepine-2-carbaldehyde?
The canonical SMILES for 6-ethyl-6-methylazepine-2-carbaldehyde is CCC1(C)C=CC=C(C=O)N=C1.
What is the InChIKey of 6-ethyl-6-methylazepine-2-carbaldehyde?
The InChIKey is HBCVUWCEGCVYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-10(2)6-4-5-9(7-12)11-8-10/h4-8H,3H2,1-2H3.
What are the key properties of 6-ethyl-6-methylazepine-2-carbaldehyde?
6-ethyl-6-methylazepine-2-carbaldehyde has a molecular weight of 163.22 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-6-methylazepine-2-carbaldehyde is sourced from PubChem (CID 175623753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).