sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate

C11H11NaO5 — CID 174865772

IUPACsodium;hydride;3-oxobutanoyl 2-hydroxybenzoate
SMILESCC(=O)CC(=O)OC(=O)c1ccccc1O.[H-].[Na+]
InChIInChI=1S/C11H10O5.Na.H/c1-7(12)6-10(14)16-11(15)8-4-2-3-5-9(8)13;;/h2-5,13H,6H2,1H3;;/q;+1;-1
InChIKeyHWCNSRJRCVXBDN-UHFFFAOYSA-N
MW246.19 g/mol
LogP-1.83
Rot. Bonds3

About sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate

sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate (PubChem CID 174865772) has the molecular formula C11H11NaO5 and a molecular weight of 246.19 g/mol. Its IUPAC name is sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate.

Molecular Properties

Compound Namesodium;hydride;3-oxobutanoyl 2-hydroxybenzoate
PubChem CID174865772
Molecular FormulaC11H11NaO5
Molecular Weight246.19 g/mol
Exact Mass246.05
IUPAC Namesodium;hydride;3-oxobutanoyl 2-hydroxybenzoate
SMILESCC(=O)CC(=O)OC(=O)c1ccccc1O.[H-].[Na+]
InChIInChI=1S/C11H10O5.Na.H/c1-7(12)6-10(14)16-11(15)8-4-2-3-5-9(8)13;;/h2-5,13H,6H2,1H3;;/q;+1;-1
InChIKeyHWCNSRJRCVXBDN-UHFFFAOYSA-N
XLogP-1.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxobutanoyl 2-chlorobenzoate
CID 175590196
strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846
calcium;acetyl 2-hydroxybenzoate;hydride
CID 173063515
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
bis(2-hydroxybenzoyl) pentanedioate
CID 57233739
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
calcium;carboxy 2-hydroxybenzoate;hydride
CID 173402978
methyl 2-hydroxybenzoate;urea
CID 174888687
2-(2-hydroxybenzoyl)oxypropan-2-yl 2-hydroxybenzoate
CID 154331756
Dimethylsilyl salicylate
CID 22616670
[(2S)-2-aminopropanoyl] 2-hydroxybenzoate
CID 151967003
CID 71111006
CID 71111006

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate?
The IUPAC name of sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate (CID 174865772) is sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate.
What is the SMILES notation for sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate?
The canonical SMILES for sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate is CC(=O)CC(=O)OC(=O)c1ccccc1O.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate?
The InChIKey is HWCNSRJRCVXBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5.Na.H/c1-7(12)6-10(14)16-11(15)8-4-2-3-5-9(8)13;;/h2-5,13H,6H2,1H3;;/q;+1;-1.
What are the key properties of sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate?
sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate has a molecular weight of 246.19 g/mol, XLogP of -1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-oxobutanoyl 2-hydroxybenzoate is sourced from PubChem (CID 174865772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).