2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate

C15H16ClNO4 — CID 118733536

IUPAC2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
SMILESC#CC[NH+](C)CC(=C)c1ccc(Cl)cc1.O=C([O-])C(=O)O
InChIInChI=1S/C13H14ClN.C2H2O4/c1-4-9-15(3)10-11(2)12-5-7-13(14)8-6-12;3-1(4)2(5)6/h1,5-8H,2,9-10H2,3H3;(H,3,4)(H,5,6)
InChIKeyFBKHQAFQQFUPEC-UHFFFAOYSA-N
MW309.75 g/mol
LogP-0.68
Rot. Bonds4

About 2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate

2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate (PubChem CID 118733536) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
PubChem CID118733536
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
SMILESC#CC[NH+](C)CC(=C)c1ccc(Cl)cc1.O=C([O-])C(=O)O
InChIInChI=1S/C13H14ClN.C2H2O4/c1-4-9-15(3)10-11(2)12-5-7-13(14)8-6-12;3-1(4)2(5)6/h1,5-8H,2,9-10H2,3H3;(H,3,4)(H,5,6)
InChIKeyFBKHQAFQQFUPEC-UHFFFAOYSA-N
XLogP-0.68
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 5-0.68
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
1-[(4-Chlorophenyl)methyl]azepane;oxalic acid
CID 23724162
2-(4-chloro-3-methylphenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948534
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
Hydroxylamine, N-(p-chlorobenzyl)-O-(2-diethylaminoethyl)-, oxalate
CID 3046187
N-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid
CID 126460418
2-(4-Chloro-phenyl)-2-pyrrolidin-1-yl-ethylamine0.5 oxalate
CID 45075211
2-Hydroxy-2-oxoacetate;methyl-(4-phenylpent-4-enyl)-prop-2-ynylazanium
CID 118733526
2-Hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium
CID 118733528
[(E)-3-fluoro-2-phenylprop-2-enyl]-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
CID 118733533

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of 2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate (CID 118733536) is 2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate is C#CC[NH+](C)CC(=C)c1ccc(Cl)cc1.O=C([O-])C(=O)O.
What is the InChIKey of 2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is FBKHQAFQQFUPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN.C2H2O4/c1-4-9-15(3)10-11(2)12-5-7-13(14)8-6-12;3-1(4)2(5)6/h1,5-8H,2,9-10H2,3H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 309.75 g/mol, XLogP of -0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 118733536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).