sodium 3-(3,4-dichlorophenyl)prop-2-enoate

C9H5Cl2NaO2 — CID 69303958

IUPACsodium 3-(3,4-dichlorophenyl)prop-2-enoate
SMILESO=C([O-])C=Cc1ccc(Cl)c(Cl)c1.[Na+]
InChIInChI=1S/C9H6Cl2O2.Na/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;/h1-5H,(H,12,13);/q;+1/p-1
InChIKeyBNRYEZMZOXFHDR-UHFFFAOYSA-M
MW239.03 g/mol
LogP-1.24
Rot. Bonds2

About sodium 3-(3,4-dichlorophenyl)prop-2-enoate

sodium 3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 69303958) has the molecular formula C9H5Cl2NaO2 and a molecular weight of 239.03 g/mol. Its IUPAC name is sodium 3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namesodium 3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID69303958
Molecular FormulaC9H5Cl2NaO2
Molecular Weight239.03 g/mol
Exact Mass237.96
IUPAC Namesodium 3-(3,4-dichlorophenyl)prop-2-enoate
SMILESO=C([O-])C=Cc1ccc(Cl)c(Cl)c1.[Na+]
InChIInChI=1S/C9H6Cl2O2.Na/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;/h1-5H,(H,12,13);/q;+1/p-1
InChIKeyBNRYEZMZOXFHDR-UHFFFAOYSA-M
XLogP-1.24
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 ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987
zinc bis(3-(4-chlorophenyl)prop-2-enoate)
CID 158446938
(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 12051019
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
(2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid
CID 18419397
sodium (Z)-3-phenylprop-2-enoate
CID 23717933
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
3-(3,4-dichlorophenyl)-N-prop-2-enylprop-2-enamide
CID 2933752

Frequently Asked Questions

What is the IUPAC name of sodium 3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of sodium 3-(3,4-dichlorophenyl)prop-2-enoate (CID 69303958) is sodium 3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for sodium 3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for sodium 3-(3,4-dichlorophenyl)prop-2-enoate is O=C([O-])C=Cc1ccc(Cl)c(Cl)c1.[Na+].
What is the InChIKey of sodium 3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is BNRYEZMZOXFHDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6Cl2O2.Na/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;/h1-5H,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 3-(3,4-dichlorophenyl)prop-2-enoate?
sodium 3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 239.03 g/mol, XLogP of -1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 69303958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).