N-butan-2-yloxy-1,4-dioxepan-6-imine

C9H17NO3 — CID 131048553

IUPACN-butan-2-yloxy-1,4-dioxepan-6-imine
SMILESCCC(C)ON=C1COCCOC1
InChIInChI=1S/C9H17NO3/c1-3-8(2)13-10-9-6-11-4-5-12-7-9/h8H,3-7H2,1-2H3
InChIKeyFIUFEKXKCRHOJO-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.20
Rot. Bonds3

About N-butan-2-yloxy-1,4-dioxepan-6-imine

N-butan-2-yloxy-1,4-dioxepan-6-imine (PubChem CID 131048553) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is N-butan-2-yloxy-1,4-dioxepan-6-imine.

Molecular Properties

Compound NameN-butan-2-yloxy-1,4-dioxepan-6-imine
PubChem CID131048553
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC NameN-butan-2-yloxy-1,4-dioxepan-6-imine
SMILESCCC(C)ON=C1COCCOC1
InChIInChI=1S/C9H17NO3/c1-3-8(2)13-10-9-6-11-4-5-12-7-9/h8H,3-7H2,1-2H3
InChIKeyFIUFEKXKCRHOJO-UHFFFAOYSA-N
XLogP1.20
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yloxy-1,4-dioxepan-6-imine?
The IUPAC name of N-butan-2-yloxy-1,4-dioxepan-6-imine (CID 131048553) is N-butan-2-yloxy-1,4-dioxepan-6-imine.
What is the SMILES notation for N-butan-2-yloxy-1,4-dioxepan-6-imine?
The canonical SMILES for N-butan-2-yloxy-1,4-dioxepan-6-imine is CCC(C)ON=C1COCCOC1.
What is the InChIKey of N-butan-2-yloxy-1,4-dioxepan-6-imine?
The InChIKey is FIUFEKXKCRHOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-8(2)13-10-9-6-11-4-5-12-7-9/h8H,3-7H2,1-2H3.
What are the key properties of N-butan-2-yloxy-1,4-dioxepan-6-imine?
N-butan-2-yloxy-1,4-dioxepan-6-imine has a molecular weight of 187.24 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yloxy-1,4-dioxepan-6-imine is sourced from PubChem (CID 131048553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).