sodium;hydride;3-oxo-3-phenylpropanal

C9H9NaO2 — CID 173206962

IUPACsodium;hydride;3-oxo-3-phenylpropanal
SMILESO=CCC(=O)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C9H8O2.Na.H/c10-7-6-9(11)8-4-2-1-3-5-8;;/h1-5,7H,6H2;;/q;+1;-1
InChIKeyVMABIVGRCGMKEH-UHFFFAOYSA-N
MW172.16 g/mol
LogP-1.43
Rot. Bonds3

About sodium;hydride;3-oxo-3-phenylpropanal

sodium;hydride;3-oxo-3-phenylpropanal (PubChem CID 173206962) has the molecular formula C9H9NaO2 and a molecular weight of 172.16 g/mol. Its IUPAC name is sodium;hydride;3-oxo-3-phenylpropanal.

Molecular Properties

Compound Namesodium;hydride;3-oxo-3-phenylpropanal
PubChem CID173206962
Molecular FormulaC9H9NaO2
Molecular Weight172.16 g/mol
Exact Mass172.05
IUPAC Namesodium;hydride;3-oxo-3-phenylpropanal
SMILESO=CCC(=O)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C9H8O2.Na.H/c10-7-6-9(11)8-4-2-1-3-5-8;;/h1-5,7H,6H2;;/q;+1;-1
InChIKeyVMABIVGRCGMKEH-UHFFFAOYSA-N
XLogP-1.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyphenyl)-3-oxopropanal
CID 115012898
3-(4-chlorophenyl)-3-oxopropanal
CID 10442356
(E)-5-oxo-5-phenylpent-2-enoic acid
CID 23337590
CID 172748531
CID 172748531
diphenylmethanone;1-phenylbut-3-en-1-one
CID 122640182
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
sodium;hydride;2-oxoethyl benzoate
CID 173453150
(E)-1-phenylhex-3-ene-1,5-dione
CID 15568424
benzene;2-hydroxy-1-phenylethanone
CID 174663024
(E)-5-oxo-5-phenylpent-2-enenitrile
CID 15568412
1-phenylhexa-3,4-dien-1-one
CID 14250330

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-oxo-3-phenylpropanal?
The IUPAC name of sodium;hydride;3-oxo-3-phenylpropanal (CID 173206962) is sodium;hydride;3-oxo-3-phenylpropanal.
What is the SMILES notation for sodium;hydride;3-oxo-3-phenylpropanal?
The canonical SMILES for sodium;hydride;3-oxo-3-phenylpropanal is O=CCC(=O)c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-oxo-3-phenylpropanal?
The InChIKey is VMABIVGRCGMKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.Na.H/c10-7-6-9(11)8-4-2-1-3-5-8;;/h1-5,7H,6H2;;/q;+1;-1.
What are the key properties of sodium;hydride;3-oxo-3-phenylpropanal?
sodium;hydride;3-oxo-3-phenylpropanal has a molecular weight of 172.16 g/mol, XLogP of -1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-oxo-3-phenylpropanal is sourced from PubChem (CID 173206962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).