2-(4-ethenylanilino)pentanedioic acid

C13H15NO4 — CID 175364678

IUPAC2-(4-ethenylanilino)pentanedioic acid
SMILESC=Cc1ccc(NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-2-9-3-5-10(6-4-9)14-11(13(17)18)7-8-12(15)16/h2-6,11,14H,1,7-8H2,(H,15,16)(H,17,18)
InChIKeyQSHMXESXQNEJPU-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.06
Rot. Bonds7

About 2-(4-ethenylanilino)pentanedioic acid

2-(4-ethenylanilino)pentanedioic acid (PubChem CID 175364678) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(4-ethenylanilino)pentanedioic acid.

Molecular Properties

Compound Name2-(4-ethenylanilino)pentanedioic acid
PubChem CID175364678
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(4-ethenylanilino)pentanedioic acid
SMILESC=Cc1ccc(NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-2-9-3-5-10(6-4-9)14-11(13(17)18)7-8-12(15)16/h2-6,11,14H,1,7-8H2,(H,15,16)(H,17,18)
InChIKeyQSHMXESXQNEJPU-UHFFFAOYSA-N
XLogP2.06
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-2-(4-aminoanilino)-5-oxopentanoic acid
CID 70627303
(2S)-5-amino-2-anilino-5-oxopentanoic acid
CID 54197392
2-(4-fluoroanilino)non-8-enoic acid
CID 66915540
(4-ethenylphenyl)carbamic acid
CID 22352089
2-[2-[(4-ethenylphenyl)methyl-methylamino]ethyl]pentanedioic acid
CID 23174949
(4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid
CID 76851981
(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate
CID 171060630
(2S)-2-anilinopentanoic acid
CID 22847649
4-anilino-5-ethoxy-5-oxopentanoic acid
CID 70498709
(2S)-2-[(5-bromothiophen-2-yl)amino]pentanedioic acid
CID 56992473
2-(4-ethylanilino)pentanoic acid
CID 83038138
(2S)-2-(4-bromoanilino)pentanoic acid
CID 40788491

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylanilino)pentanedioic acid?
The IUPAC name of 2-(4-ethenylanilino)pentanedioic acid (CID 175364678) is 2-(4-ethenylanilino)pentanedioic acid.
What is the SMILES notation for 2-(4-ethenylanilino)pentanedioic acid?
The canonical SMILES for 2-(4-ethenylanilino)pentanedioic acid is C=Cc1ccc(NC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-(4-ethenylanilino)pentanedioic acid?
The InChIKey is QSHMXESXQNEJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-9-3-5-10(6-4-9)14-11(13(17)18)7-8-12(15)16/h2-6,11,14H,1,7-8H2,(H,15,16)(H,17,18).
What are the key properties of 2-(4-ethenylanilino)pentanedioic acid?
2-(4-ethenylanilino)pentanedioic acid has a molecular weight of 249.27 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylanilino)pentanedioic acid is sourced from PubChem (CID 175364678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).