2-(3,4-dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate

C15H15Cl2NO4 — CID 118733572

IUPAC2-(3,4-dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
SMILESC#CC[NH+](C)CC(=C)c1ccc(Cl)c(Cl)c1.O=C([O-])C(=O)O
InChIInChI=1S/C13H13Cl2N.C2H2O4/c1-4-7-16(3)9-10(2)11-5-6-12(14)13(15)8-11;3-1(4)2(5)6/h1,5-6,8H,2,7,9H2,3H3;(H,3,4)(H,5,6)
InChIKeyCWUNVNVQJSBWPG-UHFFFAOYSA-N
MW344.19 g/mol
LogP-0.02
Rot. Bonds4

About 2-(3,4-dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate

2-(3,4-dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate (PubChem CID 118733572) has the molecular formula C15H15Cl2NO4 and a molecular weight of 344.19 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
PubChem CID118733572
Molecular FormulaC15H15Cl2NO4
Molecular Weight344.19 g/mol
Exact Mass343.04
IUPAC Name2-(3,4-dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
SMILESC#CC[NH+](C)CC(=C)c1ccc(Cl)c(Cl)c1.O=C([O-])C(=O)O
InChIInChI=1S/C13H13Cl2N.C2H2O4/c1-4-7-16(3)9-10(2)11-5-6-12(14)13(15)8-11;3-1(4)2(5)6/h1,5-6,8H,2,7,9H2,3H3;(H,3,4)(H,5,6)
InChIKeyCWUNVNVQJSBWPG-UHFFFAOYSA-N
XLogP-0.02
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948532
2-(3-chlorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948549
2-(4-chlorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948550
2-(3-chloro-4-fluorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948553
2-(3-Chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
CID 118733534
2-(4-Chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
CID 118733536
2-(4-Chloro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
CID 118733576
2-(3-Chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
CID 118733578
Methyl 2-[(3,4-dichlorophenyl)methylamino]acetate;oxalic acid
CID 16248289
Tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid
CID 69496039
[2-(3,4-Dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid
CID 69557554
3-[2-(3,4-Dichlorophenyl)ethylamino]propanoic acid
CID 112519371

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of 2-(3,4-dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate (CID 118733572) is 2-(3,4-dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 2-(3,4-dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 2-(3,4-dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate is C#CC[NH+](C)CC(=C)c1ccc(Cl)c(Cl)c1.O=C([O-])C(=O)O.
What is the InChIKey of 2-(3,4-dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is CWUNVNVQJSBWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N.C2H2O4/c1-4-7-16(3)9-10(2)11-5-6-12(14)13(15)8-11;3-1(4)2(5)6/h1,5-6,8H,2,7,9H2,3H3;(H,3,4)(H,5,6).
What are the key properties of 2-(3,4-dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
2-(3,4-dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 344.19 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 118733572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).