sodium 2-hydroxycyclohepta-2,4,6-trien-1-one

C7H6NaO2+ — CID 23036587

IUPACsodium 2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1O.[Na+]
InChIInChI=1S/C7H6O2.Na/c8-6-4-2-1-3-5-7(6)9;/h1-5H,(H,8,9);/q;+1
InChIKeyTVJTZDVUEBDLQP-UHFFFAOYSA-N
MW145.11 g/mol
LogP-2.24
Rot. Bonds

About sodium 2-hydroxycyclohepta-2,4,6-trien-1-one

sodium 2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 23036587) has the molecular formula C7H6NaO2+ and a molecular weight of 145.11 g/mol. Its IUPAC name is sodium 2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Namesodium 2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID23036587
Molecular FormulaC7H6NaO2+
Molecular Weight145.11 g/mol
Exact Mass145.03
IUPAC Namesodium 2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1O.[Na+]
InChIInChI=1S/C7H6O2.Na/c8-6-4-2-1-3-5-7(6)9;/h1-5H,(H,8,9);/q;+1
InChIKeyTVJTZDVUEBDLQP-UHFFFAOYSA-N
XLogP-2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.11
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxycyclohepta-2,4,6-trien-1-one;nickel(2+)
CID 23036585
calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one
CID 173366616
ethene;2-hydroxycyclohepta-2,4,6-trien-1-one
CID 88801051
dicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate
CID 173011128
cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one
CID 159253818
cyclodeca-2,4,6,8,10-pentaene-1,2-diol
CID 143742281
benzene-1,2-diol;hydrogen peroxide
CID 22924348
2-hydroxy-6-phenylcyclohepta-2,4,6-trien-1-one
CID 11019840
3-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one
CID 123525175
6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 122636028
3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one
CID 2755139
CID 174327520
CID 174327520

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of sodium 2-hydroxycyclohepta-2,4,6-trien-1-one (CID 23036587) is sodium 2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for sodium 2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for sodium 2-hydroxycyclohepta-2,4,6-trien-1-one is O=c1cccccc1O.[Na+].
What is the InChIKey of sodium 2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is TVJTZDVUEBDLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.Na/c8-6-4-2-1-3-5-7(6)9;/h1-5H,(H,8,9);/q;+1.
What are the key properties of sodium 2-hydroxycyclohepta-2,4,6-trien-1-one?
sodium 2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 145.11 g/mol, XLogP of -2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 23036587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).