3-butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine

C13H20N2O — CID 91242266

IUPAC3-butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine
SMILES[H]/N=C(\C)C1=C(OC(C)CC)CCC=C/C1=N\[H]
InChIInChI=1S/C13H20N2O/c1-4-9(2)16-12-8-6-5-7-11(15)13(12)10(3)14/h5,7,9,14-15H,4,6,8H2,1-3H3/b14-10+,15-11+
InChIKeyUSJFRFXQIYKKSL-WFYKWJGLSA-N
MW220.32 g/mol
LogP3.47
Rot. Bonds4

About 3-butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine

3-butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine (PubChem CID 91242266) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine.

Molecular Properties

Compound Name3-butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine
PubChem CID91242266
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine
SMILES[H]/N=C(\C)C1=C(OC(C)CC)CCC=C/C1=N\[H]
InChIInChI=1S/C13H20N2O/c1-4-9(2)16-12-8-6-5-7-11(15)13(12)10(3)14/h5,7,9,14-15H,4,6,8H2,1-3H3/b14-10+,15-11+
InChIKeyUSJFRFXQIYKKSL-WFYKWJGLSA-N
XLogP3.47
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine?
The IUPAC name of 3-butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine (CID 91242266) is 3-butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine.
What is the SMILES notation for 3-butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine?
The canonical SMILES for 3-butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine is [H]/N=C(\C)C1=C(OC(C)CC)CCC=C/C1=N\[H].
What is the InChIKey of 3-butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine?
The InChIKey is USJFRFXQIYKKSL-WFYKWJGLSA-N. The full InChI is InChI=1S/C13H20N2O/c1-4-9(2)16-12-8-6-5-7-11(15)13(12)10(3)14/h5,7,9,14-15H,4,6,8H2,1-3H3/b14-10+,15-11+.
What are the key properties of 3-butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine?
3-butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine has a molecular weight of 220.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-2-ethanimidoylcyclohepta-2,6-dien-1-imine is sourced from PubChem (CID 91242266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).