3,5-dibromo-7-[(Z)-1-bromoprop-1-en-2-yl]-2-hydroxycyclohepta-2,4,6-trien-1-one

C10H7Br3O2 — CID 171975782

IUPAC3,5-dibromo-7-[(Z)-1-bromoprop-1-en-2-yl]-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESC/C(=C/Br)c1cc(Br)cc(Br)c(O)c1=O
InChIInChI=1S/C10H7Br3O2/c1-5(4-11)7-2-6(12)3-8(13)10(15)9(7)14/h2-4H,1H3,(H,14,15)/b5-4-
InChIKeyKPDKDMVKEYZMNW-PLNGDYQASA-N
MW398.88 g/mol
LogP4.03
Rot. Bonds1

About 3,5-dibromo-7-[(Z)-1-bromoprop-1-en-2-yl]-2-hydroxycyclohepta-2,4,6-trien-1-one

3,5-dibromo-7-[(Z)-1-bromoprop-1-en-2-yl]-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 171975782) has the molecular formula C10H7Br3O2 and a molecular weight of 398.88 g/mol. Its IUPAC name is 3,5-dibromo-7-[(Z)-1-bromoprop-1-en-2-yl]-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3,5-dibromo-7-[(Z)-1-bromoprop-1-en-2-yl]-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID171975782
Molecular FormulaC10H7Br3O2
Molecular Weight398.88 g/mol
Exact Mass395.80
IUPAC Name3,5-dibromo-7-[(Z)-1-bromoprop-1-en-2-yl]-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESC/C(=C/Br)c1cc(Br)cc(Br)c(O)c1=O
InChIInChI=1S/C10H7Br3O2/c1-5(4-11)7-2-6(12)3-8(13)10(15)9(7)14/h2-4H,1H3,(H,14,15)/b5-4-
InChIKeyKPDKDMVKEYZMNW-PLNGDYQASA-N
XLogP4.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-7-[(Z)-1-bromoprop-1-en-2-yl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3,5-dibromo-7-[(Z)-1-bromoprop-1-en-2-yl]-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 171975782) is 3,5-dibromo-7-[(Z)-1-bromoprop-1-en-2-yl]-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3,5-dibromo-7-[(Z)-1-bromoprop-1-en-2-yl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3,5-dibromo-7-[(Z)-1-bromoprop-1-en-2-yl]-2-hydroxycyclohepta-2,4,6-trien-1-one is C/C(=C/Br)c1cc(Br)cc(Br)c(O)c1=O.
What is the InChIKey of 3,5-dibromo-7-[(Z)-1-bromoprop-1-en-2-yl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is KPDKDMVKEYZMNW-PLNGDYQASA-N. The full InChI is InChI=1S/C10H7Br3O2/c1-5(4-11)7-2-6(12)3-8(13)10(15)9(7)14/h2-4H,1H3,(H,14,15)/b5-4-.
What are the key properties of 3,5-dibromo-7-[(Z)-1-bromoprop-1-en-2-yl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
3,5-dibromo-7-[(Z)-1-bromoprop-1-en-2-yl]-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 398.88 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-7-[(Z)-1-bromoprop-1-en-2-yl]-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 171975782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).