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

C8H8BrNO — CID 611652

IUPAC4-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one
SMILESCNc1cc(Br)cccc1=O
InChIInChI=1S/C8H8BrNO/c1-10-7-5-6(9)3-2-4-8(7)11/h2-5H,1H3,(H,10,11)
InChIKeyPDWSETCUSRDNHW-UHFFFAOYSA-N
MW214.06 g/mol
LogP1.85
Rot. Bonds1

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

4-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one (PubChem CID 611652) has the molecular formula C8H8BrNO and a molecular weight of 214.06 g/mol. Its IUPAC name is 4-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name4-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one
PubChem CID611652
Molecular FormulaC8H8BrNO
Molecular Weight214.06 g/mol
Exact Mass212.98
IUPAC Name4-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one
SMILESCNc1cc(Br)cccc1=O
InChIInChI=1S/C8H8BrNO/c1-10-7-5-6(9)3-2-4-8(7)11/h2-5H,1H3,(H,10,11)
InChIKeyPDWSETCUSRDNHW-UHFFFAOYSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.06
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 4-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one (CID 611652) is 4-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 4-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 4-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one is CNc1cc(Br)cccc1=O.
What is the InChIKey of 4-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is PDWSETCUSRDNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO/c1-10-7-5-6(9)3-2-4-8(7)11/h2-5H,1H3,(H,10,11).
What are the key properties of 4-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one?
4-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one has a molecular weight of 214.06 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 611652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).