1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine

C10H13N — CID 90360570

IUPAC1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine
SMILESC/N=C(\C)C1=CC=CCC=C1
InChIInChI=1S/C10H13N/c1-9(11-2)10-7-5-3-4-6-8-10/h3,5-8H,4H2,1-2H3/b11-9+
InChIKeyQLJMMAHPUSDYOV-PKNBQFBNSA-N
MW147.22 g/mol
LogP2.52
Rot. Bonds1

About 1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine

1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine (PubChem CID 90360570) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine.

Molecular Properties

Compound Name1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine
PubChem CID90360570
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine
SMILESC/N=C(\C)C1=CC=CCC=C1
InChIInChI=1S/C10H13N/c1-9(11-2)10-7-5-3-4-6-8-10/h3,5-8H,4H2,1-2H3/b11-9+
InChIKeyQLJMMAHPUSDYOV-PKNBQFBNSA-N
XLogP2.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine?
The IUPAC name of 1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine (CID 90360570) is 1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine.
What is the SMILES notation for 1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine?
The canonical SMILES for 1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine is C/N=C(\C)C1=CC=CCC=C1.
What is the InChIKey of 1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine?
The InChIKey is QLJMMAHPUSDYOV-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H13N/c1-9(11-2)10-7-5-3-4-6-8-10/h3,5-8H,4H2,1-2H3/b11-9+.
What are the key properties of 1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine?
1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine has a molecular weight of 147.22 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3,6-trien-1-yl-N-methylethanimine is sourced from PubChem (CID 90360570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).