sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride

C9H11NaO4 — CID 173420090

IUPACsodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
SMILESCOc1ccc(C(=O)C(O)O)cc1.[H-].[Na+]
InChIInChI=1S/C9H10O4.Na.H/c1-13-7-4-2-6(3-5-7)8(10)9(11)12;;/h2-5,9,11-12H,1H3;;/q;+1;-1
InChIKeyKSTTYSXJRDQJLB-UHFFFAOYSA-N
MW206.17 g/mol
LogP-2.69
Rot. Bonds3

About sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride

sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride (PubChem CID 173420090) has the molecular formula C9H11NaO4 and a molecular weight of 206.17 g/mol. Its IUPAC name is sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride.

Molecular Properties

Compound Namesodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
PubChem CID173420090
Molecular FormulaC9H11NaO4
Molecular Weight206.17 g/mol
Exact Mass206.06
IUPAC Namesodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
SMILESCOc1ccc(C(=O)C(O)O)cc1.[H-].[Na+]
InChIInChI=1S/C9H10O4.Na.H/c1-13-7-4-2-6(3-5-7)8(10)9(11)12;;/h2-5,9,11-12H,1H3;;/q;+1;-1
InChIKeyKSTTYSXJRDQJLB-UHFFFAOYSA-N
XLogP-2.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 5-2.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
(2R)-2-hydroxy-3,3-dimethoxy-1-(4-methoxyphenyl)propan-1-one
CID 11424975
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
CID 40529587
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
(2S)-1-(4-methoxyphenyl)-2-(methylamino)propan-1-one
CID 51371469
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 101058066
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
1-(4-methoxyphenyl)-2-methylsulfonylpropan-1-one
CID 62786269

Frequently Asked Questions

What is the IUPAC name of sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride?
The IUPAC name of sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride (CID 173420090) is sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride.
What is the SMILES notation for sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride?
The canonical SMILES for sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride is COc1ccc(C(=O)C(O)O)cc1.[H-].[Na+].
What is the InChIKey of sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride?
The InChIKey is KSTTYSXJRDQJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.Na.H/c1-13-7-4-2-6(3-5-7)8(10)9(11)12;;/h2-5,9,11-12H,1H3;;/q;+1;-1.
What are the key properties of sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride?
sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride has a molecular weight of 206.17 g/mol, XLogP of -2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride is sourced from PubChem (CID 173420090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).