9-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one

C9H14N2O2 — CID 10154330

IUPAC9-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one
SMILESCCC1CCCCn2c1noc2=O
InChIInChI=1S/C9H14N2O2/c1-2-7-5-3-4-6-11-8(7)10-13-9(11)12/h7H,2-6H2,1H3
InChIKeySDPAJMQSZTYXCG-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.51
Rot. Bonds1

About 9-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one

9-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one (PubChem CID 10154330) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 9-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name9-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one
PubChem CID10154330
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name9-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one
SMILESCCC1CCCCn2c1noc2=O
InChIInChI=1S/C9H14N2O2/c1-2-7-5-3-4-6-11-8(7)10-13-9(11)12/h7H,2-6H2,1H3
InChIKeySDPAJMQSZTYXCG-UHFFFAOYSA-N
XLogP1.51
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one?
The IUPAC name of 9-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one (CID 10154330) is 9-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 9-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one?
The canonical SMILES for 9-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one is CCC1CCCCn2c1noc2=O.
What is the InChIKey of 9-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one?
The InChIKey is SDPAJMQSZTYXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-7-5-3-4-6-11-8(7)10-13-9(11)12/h7H,2-6H2,1H3.
What are the key properties of 9-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one?
9-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one has a molecular weight of 182.22 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 10154330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).