sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate

C9H5Cl2NaO2 — CID 23701005

IUPACsodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate
SMILESO=C(/C=C/[O-])c1ccc(Cl)cc1Cl.[Na+]
InChIInChI=1S/C9H6Cl2O2.Na/c10-6-1-2-7(8(11)5-6)9(13)3-4-12;/h1-5,12H;/q;+1/p-1/b4-3+;
InChIKeyACKHIURBVVINPT-BJILWQEISA-M
MW239.03 g/mol
LogP-0.95
Rot. Bonds2

About sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate

sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate (PubChem CID 23701005) has the molecular formula C9H5Cl2NaO2 and a molecular weight of 239.03 g/mol. Its IUPAC name is sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate
PubChem CID23701005
Molecular FormulaC9H5Cl2NaO2
Molecular Weight239.03 g/mol
Exact Mass237.96
IUPAC Namesodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate
SMILESO=C(/C=C/[O-])c1ccc(Cl)cc1Cl.[Na+]
InChIInChI=1S/C9H6Cl2O2.Na/c10-6-1-2-7(8(11)5-6)9(13)3-4-12;/h1-5,12H;/q;+1/p-1/b4-3+;
InChIKeyACKHIURBVVINPT-BJILWQEISA-M
XLogP-0.95
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.03
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium 3-(2,4-dichloro-5-fluorophenyl)-3-oxoprop-1-en-1-olate
CID 76951522
1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 3396457
sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate
CID 164672404
(E)-1-(2,4-dichlorophenyl)-3-ethoxyprop-2-en-1-one
CID 60869996
(E)-1-(2,4-dichlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 19562946
4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5227575
sodium (2,4-dichlorobenzoyl)azanide
CID 143659946
1-(2,4-dichlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 3633437
(E)-3-(2-chloro-6-fluorophenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562947
1-(2,4-dichlorophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 5025678
(E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
CID 126195891
(E)-1-(2,4-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19564738

Frequently Asked Questions

What is the IUPAC name of sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate (CID 23701005) is sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate is O=C(/C=C/[O-])c1ccc(Cl)cc1Cl.[Na+].
What is the InChIKey of sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate?
The InChIKey is ACKHIURBVVINPT-BJILWQEISA-M. The full InChI is InChI=1S/C9H6Cl2O2.Na/c10-6-1-2-7(8(11)5-6)9(13)3-4-12;/h1-5,12H;/q;+1/p-1/b4-3+;.
What are the key properties of sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate?
sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate has a molecular weight of 239.03 g/mol, XLogP of -0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 23701005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).