6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride

C9H15Cl2N3O-2 — CID 51371106

IUPAC6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride
SMILESCCN1CCc2nc(N)oc2CC1.[Cl-].[Cl-]
InChIInChI=1S/C9H15N3O.2ClH/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7;;/h2-6H2,1H3,(H2,10,11);2*1H/p-2
InChIKeyHBLPYIOKPJVFQW-UHFFFAOYSA-L
MW252.14 g/mol
LogP-5.31
Rot. Bonds1

About 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride

6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride (PubChem CID 51371106) has the molecular formula C9H15Cl2N3O-2 and a molecular weight of 252.14 g/mol. Its IUPAC name is 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride.

Molecular Properties

Compound Name6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride
PubChem CID51371106
Molecular FormulaC9H15Cl2N3O-2
Molecular Weight252.14 g/mol
Exact Mass251.06
IUPAC Name6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride
SMILESCCN1CCc2nc(N)oc2CC1.[Cl-].[Cl-]
InChIInChI=1S/C9H15N3O.2ClH/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7;;/h2-6H2,1H3,(H2,10,11);2*1H/p-2
InChIKeyHBLPYIOKPJVFQW-UHFFFAOYSA-L
XLogP-5.31
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 5-5.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride?
The IUPAC name of 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride (CID 51371106) is 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride.
What is the SMILES notation for 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride?
The canonical SMILES for 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride is CCN1CCc2nc(N)oc2CC1.[Cl-].[Cl-].
What is the InChIKey of 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride?
The InChIKey is HBLPYIOKPJVFQW-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H15N3O.2ClH/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7;;/h2-6H2,1H3,(H2,10,11);2*1H/p-2.
What are the key properties of 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride?
6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride has a molecular weight of 252.14 g/mol, XLogP of -5.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine dichloride is sourced from PubChem (CID 51371106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).