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

C8H8BrNO — CID 611651

IUPAC6-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one
SMILESCNc1cccc(Br)cc1=O
InChIInChI=1S/C8H8BrNO/c1-10-7-4-2-3-6(9)5-8(7)11/h2-5H,1H3,(H,10,11)
InChIKeyOMUVKGFDHFGVGP-UHFFFAOYSA-N
MW214.06 g/mol
LogP1.85
Rot. Bonds1

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

6-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one (PubChem CID 611651) has the molecular formula C8H8BrNO and a molecular weight of 214.06 g/mol. Its IUPAC name is 6-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name6-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one
PubChem CID611651
Molecular FormulaC8H8BrNO
Molecular Weight214.06 g/mol
Exact Mass212.98
IUPAC Name6-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one
SMILESCNc1cccc(Br)cc1=O
InChIInChI=1S/C8H8BrNO/c1-10-7-4-2-3-6(9)5-8(7)11/h2-5H,1H3,(H,10,11)
InChIKeyOMUVKGFDHFGVGP-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 6-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 6-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one (CID 611651) is 6-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 6-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 6-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one is CNc1cccc(Br)cc1=O.
What is the InChIKey of 6-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is OMUVKGFDHFGVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO/c1-10-7-4-2-3-6(9)5-8(7)11/h2-5H,1H3,(H,10,11).
What are the key properties of 6-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one?
6-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 6-bromo-2-(methylamino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 611651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).