sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride

C10H9Cl2NaO3 — CID 70426712

IUPACsodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride
SMILESCC(=O)CC(=O)c1cc(Cl)c(Cl)cc1O.[H-].[Na+]
InChIInChI=1S/C10H8Cl2O3.Na.H/c1-5(13)2-9(14)6-3-7(11)8(12)4-10(6)15;;/h3-4,15H,2H2,1H3;;/q;+1;-1
InChIKeyHIIDCQIEKHKERZ-UHFFFAOYSA-N
MW271.07 g/mol
LogP-0.02
Rot. Bonds3

About sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride

sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride (PubChem CID 70426712) has the molecular formula C10H9Cl2NaO3 and a molecular weight of 271.07 g/mol. Its IUPAC name is sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride.

Molecular Properties

Compound Namesodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride
PubChem CID70426712
Molecular FormulaC10H9Cl2NaO3
Molecular Weight271.07 g/mol
Exact Mass269.98
IUPAC Namesodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride
SMILESCC(=O)CC(=O)c1cc(Cl)c(Cl)cc1O.[H-].[Na+]
InChIInChI=1S/C10H8Cl2O3.Na.H/c1-5(13)2-9(14)6-3-7(11)8(12)4-10(6)15;;/h3-4,15H,2H2,1H3;;/q;+1;-1
InChIKeyHIIDCQIEKHKERZ-UHFFFAOYSA-N
XLogP-0.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,5-dichlorophenyl)butane-1,3-dione
CID 43089597
4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid
CID 82553941
1-(2-chloro-5-iodophenyl)butane-1,3-dione
CID 20663973
2-amino-1-(5-chloro-2-hydroxy-4-methylphenyl)ethanone
CID 84669092
1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione
CID 144612381
4-chloro-3-(3-oxobutanoyl)benzamide
CID 139744464
1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione
CID 22763994
1-[5-bromo-2-hydroxy-4-(methoxymethoxy)phenyl]butane-1,3-dione
CID 154676913
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione
CID 139885763
3-amino-1-(4-chloro-2-hydroxy-5-methoxyphenyl)propan-1-one
CID 117331390
1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methylphenyl)ethanone
CID 66701045

Frequently Asked Questions

What is the IUPAC name of sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride?
The IUPAC name of sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride (CID 70426712) is sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride.
What is the SMILES notation for sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride?
The canonical SMILES for sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride is CC(=O)CC(=O)c1cc(Cl)c(Cl)cc1O.[H-].[Na+].
What is the InChIKey of sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride?
The InChIKey is HIIDCQIEKHKERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O3.Na.H/c1-5(13)2-9(14)6-3-7(11)8(12)4-10(6)15;;/h3-4,15H,2H2,1H3;;/q;+1;-1.
What are the key properties of sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride?
sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride has a molecular weight of 271.07 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride is sourced from PubChem (CID 70426712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).