1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one

C16H21NO — CID 145195845

IUPAC1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one
SMILESCCCCCC/C(=N\C)C(=O)C1=CC=CC=C=C1
InChIInChI=1S/C16H21NO/c1-3-4-5-10-13-15(17-2)16(18)14-11-8-6-7-9-12-14/h6-8,11-12H,3-5,10,13H2,1-2H3/b17-15+
InChIKeyCXVAWWNRCYZKGF-BMRADRMJSA-N
MW243.35 g/mol
LogP3.80
Rot. Bonds7

About 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one

1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one (PubChem CID 145195845) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one.

Molecular Properties

Compound Name1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one
PubChem CID145195845
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one
SMILESCCCCCC/C(=N\C)C(=O)C1=CC=CC=C=C1
InChIInChI=1S/C16H21NO/c1-3-4-5-10-13-15(17-2)16(18)14-11-8-6-7-9-12-14/h6-8,11-12H,3-5,10,13H2,1-2H3/b17-15+
InChIKeyCXVAWWNRCYZKGF-BMRADRMJSA-N
XLogP3.80
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one?
The IUPAC name of 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one (CID 145195845) is 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one.
What is the SMILES notation for 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one?
The canonical SMILES for 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one is CCCCCC/C(=N\C)C(=O)C1=CC=CC=C=C1.
What is the InChIKey of 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one?
The InChIKey is CXVAWWNRCYZKGF-BMRADRMJSA-N. The full InChI is InChI=1S/C16H21NO/c1-3-4-5-10-13-15(17-2)16(18)14-11-8-6-7-9-12-14/h6-8,11-12H,3-5,10,13H2,1-2H3/b17-15+.
What are the key properties of 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one?
1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one has a molecular weight of 243.35 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one is sourced from PubChem (CID 145195845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).