1,2,7-trimethyl-5-oxoazepane-4-carbaldehyde

C10H17NO2 — CID 20672116

IUPAC1,2,7-trimethyl-5-oxoazepane-4-carbaldehyde
SMILESCC1CC(=O)C(C=O)CC(C)N1C
InChIInChI=1S/C10H17NO2/c1-7-4-9(6-12)10(13)5-8(2)11(7)3/h6-9H,4-5H2,1-3H3
InChIKeyOBIFGKLCNJDEKS-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.87
Rot. Bonds1

About 1,2,7-trimethyl-5-oxoazepane-4-carbaldehyde

1,2,7-trimethyl-5-oxoazepane-4-carbaldehyde (PubChem CID 20672116) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1,2,7-trimethyl-5-oxoazepane-4-carbaldehyde.

Molecular Properties

Compound Name1,2,7-trimethyl-5-oxoazepane-4-carbaldehyde
PubChem CID20672116
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name1,2,7-trimethyl-5-oxoazepane-4-carbaldehyde
SMILESCC1CC(=O)C(C=O)CC(C)N1C
InChIInChI=1S/C10H17NO2/c1-7-4-9(6-12)10(13)5-8(2)11(7)3/h6-9H,4-5H2,1-3H3
InChIKeyOBIFGKLCNJDEKS-UHFFFAOYSA-N
XLogP0.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,7-trimethyl-5-oxoazepane-4-carbaldehyde?
The IUPAC name of 1,2,7-trimethyl-5-oxoazepane-4-carbaldehyde (CID 20672116) is 1,2,7-trimethyl-5-oxoazepane-4-carbaldehyde.
What is the SMILES notation for 1,2,7-trimethyl-5-oxoazepane-4-carbaldehyde?
The canonical SMILES for 1,2,7-trimethyl-5-oxoazepane-4-carbaldehyde is CC1CC(=O)C(C=O)CC(C)N1C.
What is the InChIKey of 1,2,7-trimethyl-5-oxoazepane-4-carbaldehyde?
The InChIKey is OBIFGKLCNJDEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-7-4-9(6-12)10(13)5-8(2)11(7)3/h6-9H,4-5H2,1-3H3.
What are the key properties of 1,2,7-trimethyl-5-oxoazepane-4-carbaldehyde?
1,2,7-trimethyl-5-oxoazepane-4-carbaldehyde has a molecular weight of 183.25 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,7-trimethyl-5-oxoazepane-4-carbaldehyde is sourced from PubChem (CID 20672116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).