sodium;hydride;2-oxoethyl benzoate

C9H9NaO3 — CID 173453150

IUPACsodium;hydride;2-oxoethyl benzoate
SMILESO=CCOC(=O)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C9H8O3.Na.H/c10-6-7-12-9(11)8-4-2-1-3-5-8;;/h1-6H,7H2;;/q;+1;-1
InChIKeyLMULVAJIENOPKZ-UHFFFAOYSA-N
MW188.16 g/mol
LogP-1.84
Rot. Bonds3

About sodium;hydride;2-oxoethyl benzoate

sodium;hydride;2-oxoethyl benzoate (PubChem CID 173453150) has the molecular formula C9H9NaO3 and a molecular weight of 188.16 g/mol. Its IUPAC name is sodium;hydride;2-oxoethyl benzoate.

Molecular Properties

Compound Namesodium;hydride;2-oxoethyl benzoate
PubChem CID173453150
Molecular FormulaC9H9NaO3
Molecular Weight188.16 g/mol
Exact Mass188.04
IUPAC Namesodium;hydride;2-oxoethyl benzoate
SMILESO=CCOC(=O)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C9H8O3.Na.H/c10-6-7-12-9(11)8-4-2-1-3-5-8;;/h1-6H,7H2;;/q;+1;-1
InChIKeyLMULVAJIENOPKZ-UHFFFAOYSA-N
XLogP-1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 5-1.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid
CID 175793695
formic acid;prop-2-enyl benzoate
CID 174813743
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
2-oxoethyl 4-methylbenzoate
CID 58288903
[(E)-but-2-enyl] benzoate
CID 5352600
[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
2-oxoethyl pyridine-3-carboxylate
CID 54542225
5-oxopentyl benzoate
CID 569875
[(2E)-4-bromopenta-2,4-dienyl] benzoate
CID 154719815
(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
CID 71325361
2-oxoethyl 3-[methyl(methylsulfanyl)amino]benzoate
CID 171651709
[(E)-4,4,4-trifluorobut-2-enyl] benzoate
CID 59287958

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-oxoethyl benzoate?
The IUPAC name of sodium;hydride;2-oxoethyl benzoate (CID 173453150) is sodium;hydride;2-oxoethyl benzoate.
What is the SMILES notation for sodium;hydride;2-oxoethyl benzoate?
The canonical SMILES for sodium;hydride;2-oxoethyl benzoate is O=CCOC(=O)c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-oxoethyl benzoate?
The InChIKey is LMULVAJIENOPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.Na.H/c10-6-7-12-9(11)8-4-2-1-3-5-8;;/h1-6H,7H2;;/q;+1;-1.
What are the key properties of sodium;hydride;2-oxoethyl benzoate?
sodium;hydride;2-oxoethyl benzoate has a molecular weight of 188.16 g/mol, XLogP of -1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-oxoethyl benzoate is sourced from PubChem (CID 173453150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).