2-ethyl-7-oxoazepane-2-carboxylic acid

C9H15NO3 — CID 86820441

IUPAC2-ethyl-7-oxoazepane-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCCC(=O)N1
InChIInChI=1S/C9H15NO3/c1-2-9(8(12)13)6-4-3-5-7(11)10-9/h2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyHIHUETAKUYLJFA-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.91
Rot. Bonds2

About 2-ethyl-7-oxoazepane-2-carboxylic acid

2-ethyl-7-oxoazepane-2-carboxylic acid (PubChem CID 86820441) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-ethyl-7-oxoazepane-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-7-oxoazepane-2-carboxylic acid
PubChem CID86820441
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-ethyl-7-oxoazepane-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCCC(=O)N1
InChIInChI=1S/C9H15NO3/c1-2-9(8(12)13)6-4-3-5-7(11)10-9/h2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyHIHUETAKUYLJFA-UHFFFAOYSA-N
XLogP0.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-oxoazepane-2-carboxylic acid?
The IUPAC name of 2-ethyl-7-oxoazepane-2-carboxylic acid (CID 86820441) is 2-ethyl-7-oxoazepane-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-7-oxoazepane-2-carboxylic acid?
The canonical SMILES for 2-ethyl-7-oxoazepane-2-carboxylic acid is CCC1(C(=O)O)CCCCC(=O)N1.
What is the InChIKey of 2-ethyl-7-oxoazepane-2-carboxylic acid?
The InChIKey is HIHUETAKUYLJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-9(8(12)13)6-4-3-5-7(11)10-9/h2-6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-ethyl-7-oxoazepane-2-carboxylic acid?
2-ethyl-7-oxoazepane-2-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-oxoazepane-2-carboxylic acid is sourced from PubChem (CID 86820441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).