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

ethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
CID 118733560
2-(4-chlorophenyl)prop-2-enyl-prop-2-ynylazanium
CID 144859443
2-(4-chlorophenyl)-2-oxoacetate
CID 18626556
1-(3-bromoprop-1-en-2-yl)-4-chlorobenzene
CID 11253250
cesium;4-chlorobenzoic acid;fluoride
CID 175696882
2-(4-chlorophenyl)prop-2-enyl ethyl carbonate
CID 102130678
2-methylprop-2-enyl 4-chlorobenzoate
CID 78789028
1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine
CID 70493834
4-chloro(13C)benzoic acid
CID 66995527
hex-5-ynyl 4-chlorobenzoate
CID 154718815
4-chlorobenzoic acid;fluoromethane
CID 174932068
chloro 4-chlorobenzoate
CID 67325757

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).