sodium 7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-olate

C10H11NaO2 — CID 71587018

IUPACsodium 7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-olate
SMILESCC(C)c1cccc(=O)c([O-])c1.[Na+]
InChIInChI=1S/C10H12O2.Na/c1-7(2)8-4-3-5-9(11)10(12)6-8;/h3-7H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyFRPWTKJJZHVSHD-UHFFFAOYSA-M
MW186.19 g/mol
LogP-1.75
Rot. Bonds1

About sodium 7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-olate

sodium 7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-olate (PubChem CID 71587018) has the molecular formula C10H11NaO2 and a molecular weight of 186.19 g/mol. Its IUPAC name is sodium 7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-olate.

Molecular Properties

Compound Namesodium 7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-olate
PubChem CID71587018
Molecular FormulaC10H11NaO2
Molecular Weight186.19 g/mol
Exact Mass186.07
IUPAC Namesodium 7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-olate
SMILESCC(C)c1cccc(=O)c([O-])c1.[Na+]
InChIInChI=1S/C10H12O2.Na/c1-7(2)8-4-3-5-9(11)10(12)6-8;/h3-7H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyFRPWTKJJZHVSHD-UHFFFAOYSA-M
XLogP-1.75
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 5-1.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-olate?
The IUPAC name of sodium 7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-olate (CID 71587018) is sodium 7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-olate.
What is the SMILES notation for sodium 7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-olate?
The canonical SMILES for sodium 7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-olate is CC(C)c1cccc(=O)c([O-])c1.[Na+].
What is the InChIKey of sodium 7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-olate?
The InChIKey is FRPWTKJJZHVSHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O2.Na/c1-7(2)8-4-3-5-9(11)10(12)6-8;/h3-7H,1-2H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-olate?
sodium 7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-olate has a molecular weight of 186.19 g/mol, XLogP of -1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-olate is sourced from PubChem (CID 71587018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).