5-chloro-2-hydroxycyclohepta-2,4,6-trien-1-one

C7H5ClO2 — CID 593616

IUPAC5-chloro-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1ccc(Cl)ccc1O
InChIInChI=1S/C7H5ClO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,(H,9,10)
InChIKeyQBBVEYLSVFZUQA-UHFFFAOYSA-N
MW156.57 g/mol
LogP1.41
Rot. Bonds

About 5-chloro-2-hydroxycyclohepta-2,4,6-trien-1-one

5-chloro-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 593616) has the molecular formula C7H5ClO2 and a molecular weight of 156.57 g/mol. Its IUPAC name is 5-chloro-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-chloro-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID593616
Molecular FormulaC7H5ClO2
Molecular Weight156.57 g/mol
Exact Mass156.00
IUPAC Name5-chloro-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1ccc(Cl)ccc1O
InChIInChI=1S/C7H5ClO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,(H,9,10)
InChIKeyQBBVEYLSVFZUQA-UHFFFAOYSA-N
XLogP1.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.57
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-chloro-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 593616) is 5-chloro-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-chloro-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-chloro-2-hydroxycyclohepta-2,4,6-trien-1-one is O=c1ccc(Cl)ccc1O.
What is the InChIKey of 5-chloro-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is QBBVEYLSVFZUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,(H,9,10).
What are the key properties of 5-chloro-2-hydroxycyclohepta-2,4,6-trien-1-one?
5-chloro-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 156.57 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 593616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).