2-(methylamino)cyclohepta-2,4,6-trien-1-one

C8H9NO — CID 929178

IUPAC2-(methylamino)cyclohepta-2,4,6-trien-1-one
SMILESCNc1cccccc1=O
InChIInChI=1S/C8H9NO/c1-9-7-5-3-2-4-6-8(7)10/h2-6H,1H3,(H,9,10)
InChIKeyTXBMDOHFGIBHMU-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.09
Rot. Bonds1

About 2-(methylamino)cyclohepta-2,4,6-trien-1-one

2-(methylamino)cyclohepta-2,4,6-trien-1-one (PubChem CID 929178) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-(methylamino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(methylamino)cyclohepta-2,4,6-trien-1-one
PubChem CID929178
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name2-(methylamino)cyclohepta-2,4,6-trien-1-one
SMILESCNc1cccccc1=O
InChIInChI=1S/C8H9NO/c1-9-7-5-3-2-4-6-8(7)10/h2-6H,1H3,(H,9,10)
InChIKeyTXBMDOHFGIBHMU-UHFFFAOYSA-N
XLogP1.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(methylamino)cyclohepta-2,4,6-trien-1-one (CID 929178) is 2-(methylamino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(methylamino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(methylamino)cyclohepta-2,4,6-trien-1-one is CNc1cccccc1=O.
What is the InChIKey of 2-(methylamino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is TXBMDOHFGIBHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-9-7-5-3-2-4-6-8(7)10/h2-6H,1H3,(H,9,10).
What are the key properties of 2-(methylamino)cyclohepta-2,4,6-trien-1-one?
2-(methylamino)cyclohepta-2,4,6-trien-1-one has a molecular weight of 135.17 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 929178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).