3-ethoxy-7-methylcyclohepta-2,4-dien-1-imine

C10H15NO — CID 123961817

IUPAC3-ethoxy-7-methylcyclohepta-2,4-dien-1-imine
SMILES[H]/N=C1\C=C(OCC)C=CCC1C
InChIInChI=1S/C10H15NO/c1-3-12-9-6-4-5-8(2)10(11)7-9/h4,6-8,11H,3,5H2,1-2H3/b11-10+
InChIKeyJADWRTLOVSBWAT-ZHACJKMWSA-N
MW165.24 g/mol
LogP2.52
Rot. Bonds2

About 3-ethoxy-7-methylcyclohepta-2,4-dien-1-imine

3-ethoxy-7-methylcyclohepta-2,4-dien-1-imine (PubChem CID 123961817) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 3-ethoxy-7-methylcyclohepta-2,4-dien-1-imine.

Molecular Properties

Compound Name3-ethoxy-7-methylcyclohepta-2,4-dien-1-imine
PubChem CID123961817
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name3-ethoxy-7-methylcyclohepta-2,4-dien-1-imine
SMILES[H]/N=C1\C=C(OCC)C=CCC1C
InChIInChI=1S/C10H15NO/c1-3-12-9-6-4-5-8(2)10(11)7-9/h4,6-8,11H,3,5H2,1-2H3/b11-10+
InChIKeyJADWRTLOVSBWAT-ZHACJKMWSA-N
XLogP2.52
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethoxy-7-methylcyclohepta-2,4-dien-1-imine?
The IUPAC name of 3-ethoxy-7-methylcyclohepta-2,4-dien-1-imine (CID 123961817) is 3-ethoxy-7-methylcyclohepta-2,4-dien-1-imine.
What is the SMILES notation for 3-ethoxy-7-methylcyclohepta-2,4-dien-1-imine?
The canonical SMILES for 3-ethoxy-7-methylcyclohepta-2,4-dien-1-imine is [H]/N=C1\C=C(OCC)C=CCC1C.
What is the InChIKey of 3-ethoxy-7-methylcyclohepta-2,4-dien-1-imine?
The InChIKey is JADWRTLOVSBWAT-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H15NO/c1-3-12-9-6-4-5-8(2)10(11)7-9/h4,6-8,11H,3,5H2,1-2H3/b11-10+.
What are the key properties of 3-ethoxy-7-methylcyclohepta-2,4-dien-1-imine?
3-ethoxy-7-methylcyclohepta-2,4-dien-1-imine has a molecular weight of 165.24 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-7-methylcyclohepta-2,4-dien-1-imine is sourced from PubChem (CID 123961817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).