3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one

C14H10O3 — CID 135589785

IUPAC3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=C(c1ccccc1)c1ccccc(=O)c1O
InChIInChI=1S/C14H10O3/c15-12-9-5-4-8-11(14(12)17)13(16)10-6-2-1-3-7-10/h1-9H,(H,15,17)
InChIKeyXSRNVBZNPXTFSI-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.98
Rot. Bonds2

About 3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one

3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 135589785) has the molecular formula C14H10O3 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID135589785
Molecular FormulaC14H10O3
Molecular Weight226.23 g/mol
Exact Mass226.06
IUPAC Name3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=C(c1ccccc1)c1ccccc(=O)c1O
InChIInChI=1S/C14H10O3/c15-12-9-5-4-8-11(14(12)17)13(16)10-6-2-1-3-7-10/h1-9H,(H,15,17)
InChIKeyXSRNVBZNPXTFSI-UHFFFAOYSA-N
XLogP1.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluoro-2-hydroxyphenyl)-phenylmethanone
CID 10512885
2-benzoylbenzoic acid;hydrofluoride
CID 70485904
(2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate
CID 173358152
diphenylmethanone
CID 3102
phenyl-(2-silylphenyl)methanone
CID 137327642
(2-chlorophenyl)-phenylmethanone;diphenylmethanone
CID 157388336
(2-aminophenyl)-phenylmethanone
CID 158207972
(3-amino-2,4-dihydroxyphenyl)-phenylmethanone;hydrochloride
CID 70538828
[2,3-dihydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone
CID 70472196
ethane;(2-hydroxyphenyl)-phenylmethanone;methoxymethane
CID 91515590
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 135589785) is 3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one is O=C(c1ccccc1)c1ccccc(=O)c1O.
What is the InChIKey of 3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is XSRNVBZNPXTFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3/c15-12-9-5-4-8-11(14(12)17)13(16)10-6-2-1-3-7-10/h1-9H,(H,15,17).
What are the key properties of 3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 226.23 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 135589785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).