N-ethylcyclohepta-2,4,6-trien-1-imine oxide

C9H11NO — CID 15213206

IUPACN-ethylcyclohepta-2,4,6-trien-1-imine oxide
SMILESCC[N+]([O-])=c1cccccc1
InChIInChI=1S/C9H11NO/c1-2-10(11)9-7-5-3-4-6-8-9/h3-8H,2H2,1H3
InChIKeyOVHLGKQIVMCBGP-UHFFFAOYSA-N
MW149.19 g/mol
LogP0.98
Rot. Bonds1

About N-ethylcyclohepta-2,4,6-trien-1-imine oxide

N-ethylcyclohepta-2,4,6-trien-1-imine oxide (PubChem CID 15213206) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is N-ethylcyclohepta-2,4,6-trien-1-imine oxide.

Molecular Properties

Compound NameN-ethylcyclohepta-2,4,6-trien-1-imine oxide
PubChem CID15213206
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC NameN-ethylcyclohepta-2,4,6-trien-1-imine oxide
SMILESCC[N+]([O-])=c1cccccc1
InChIInChI=1S/C9H11NO/c1-2-10(11)9-7-5-3-4-6-8-9/h3-8H,2H2,1H3
InChIKeyOVHLGKQIVMCBGP-UHFFFAOYSA-N
XLogP0.98
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethylcyclohepta-2,4,6-trien-1-imine oxide?
The IUPAC name of N-ethylcyclohepta-2,4,6-trien-1-imine oxide (CID 15213206) is N-ethylcyclohepta-2,4,6-trien-1-imine oxide.
What is the SMILES notation for N-ethylcyclohepta-2,4,6-trien-1-imine oxide?
The canonical SMILES for N-ethylcyclohepta-2,4,6-trien-1-imine oxide is CC[N+]([O-])=c1cccccc1.
What is the InChIKey of N-ethylcyclohepta-2,4,6-trien-1-imine oxide?
The InChIKey is OVHLGKQIVMCBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-2-10(11)9-7-5-3-4-6-8-9/h3-8H,2H2,1H3.
What are the key properties of N-ethylcyclohepta-2,4,6-trien-1-imine oxide?
N-ethylcyclohepta-2,4,6-trien-1-imine oxide has a molecular weight of 149.19 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylcyclohepta-2,4,6-trien-1-imine oxide is sourced from PubChem (CID 15213206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).