(Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid

C12H11NO4 — CID 163361790

IUPAC(Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid
SMILESNc1ccc(/C=C/C(=C/C(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H11NO4/c13-10-5-2-8(3-6-10)1-4-9(12(16)17)7-11(14)15/h1-7H,13H2,(H,14,15)(H,16,17)/b4-1+,9-7-
InChIKeyVCYLYODMQCJCKY-PJCYFGDGSA-N
MW233.22 g/mol
LogP1.38
Rot. Bonds4

About (Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid

(Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid (PubChem CID 163361790) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid
PubChem CID163361790
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid
SMILESNc1ccc(/C=C/C(=C/C(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H11NO4/c13-10-5-2-8(3-6-10)1-4-9(12(16)17)7-11(14)15/h1-7H,13H2,(H,14,15)(H,16,17)/b4-1+,9-7-
InChIKeyVCYLYODMQCJCKY-PJCYFGDGSA-N
XLogP1.38
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid
CID 57461899
(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid
CID 163361789
(2Z,4E)-3-deuteriooxycarbonyl-5-phenylpenta-2,4-dienoic acid
CID 175701641
ethenesulfonic acid;2-(2-phenylethenyl)but-2-enedioic acid
CID 173369253
propyl 3-(4-aminophenyl)prop-2-enoate
CID 154395217
(E)-3-(4-aminophenyl)prop-2-enehydrazide
CID 79006134
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
(E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 107217578
2-[2-(4-aminophenyl)ethenyl]-4-[tert-butyl(diphenyl)silyl]oxybut-2-enoic acid
CID 123782818
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
1-(4-aminophenyl)-3-phenylprop-2-en-1-one;hydrochloride
CID 71348543
4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid
CID 142780998

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid (CID 163361790) is (Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid is Nc1ccc(/C=C/C(=C/C(=O)O)C(=O)O)cc1.
What is the InChIKey of (Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid?
The InChIKey is VCYLYODMQCJCKY-PJCYFGDGSA-N. The full InChI is InChI=1S/C12H11NO4/c13-10-5-2-8(3-6-10)1-4-9(12(16)17)7-11(14)15/h1-7H,13H2,(H,14,15)(H,16,17)/b4-1+,9-7-.
What are the key properties of (Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid?
(Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid has a molecular weight of 233.22 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid is sourced from PubChem (CID 163361790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).