dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate

C13H10ClK2NO4 — CID 127036178

IUPACdipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate
SMILESO=C([O-])C[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)[O-].[K+].[K+]
InChIInChI=1S/C13H12ClNO4.2K/c14-10-5-3-9(4-6-10)2-1-7-15-11(13(18)19)8-12(16)17;;/h1-7,11H,8H2,(H,16,17)(H,18,19);;/q;2*+1/p-2/b2-1+,15-7+;;/t11-;;/m0../s1
InChIKeyGLKIMWLGUQMEPO-WEPLBVCLSA-L
MW357.88 g/mol
LogP-6.31
Rot. Bonds6

About dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate

dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate (PubChem CID 127036178) has the molecular formula C13H10ClK2NO4 and a molecular weight of 357.88 g/mol. Its IUPAC name is dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate.

Molecular Properties

Compound Namedipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate
PubChem CID127036178
Molecular FormulaC13H10ClK2NO4
Molecular Weight357.88 g/mol
Exact Mass356.96
IUPAC Namedipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate
SMILESO=C([O-])C[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)[O-].[K+].[K+]
InChIInChI=1S/C13H12ClNO4.2K/c14-10-5-3-9(4-6-10)2-1-7-15-11(13(18)19)8-12(16)17;;/h1-7,11H,8H2,(H,16,17)(H,18,19);;/q;2*+1/p-2/b2-1+,15-7+;;/t11-;;/m0../s1
InChIKeyGLKIMWLGUQMEPO-WEPLBVCLSA-L
XLogP-6.31
TPSA92.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 5-6.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

potassium 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoate
CID 127035155
potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate
CID 127036237
potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate
CID 127036368
dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]pentanedioate
CID 127037046
potassium 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]acetate
CID 127037047
dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate
CID 127037048
Methyl 2-[(4-chlorophenyl)methylideneamino]pent-4-enoate
CID 14104544
ditert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-2-methylbutanedioate
CID 135055645
2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]acetic acid
CID 127027005
(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioic acid
CID 127027310
2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid
CID 127027312
(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoic acid
CID 127027318

Frequently Asked Questions

What is the IUPAC name of dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate?
The IUPAC name of dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate (CID 127036178) is dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate.
What is the SMILES notation for dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate?
The canonical SMILES for dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate is O=C([O-])C[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate?
The InChIKey is GLKIMWLGUQMEPO-WEPLBVCLSA-L. The full InChI is InChI=1S/C13H12ClNO4.2K/c14-10-5-3-9(4-6-10)2-1-7-15-11(13(18)19)8-12(16)17;;/h1-7,11H,8H2,(H,16,17)(H,18,19);;/q;2*+1/p-2/b2-1+,15-7+;;/t11-;;/m0../s1.
What are the key properties of dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate?
dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate has a molecular weight of 357.88 g/mol, XLogP of -6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]butanedioate is sourced from PubChem (CID 127036178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).