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

C12H9NO6 — CID 163361789

IUPAC(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid
SMILESO=C(O)/C=C(/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H9NO6/c14-11(15)7-9(12(16)17)4-1-8-2-5-10(6-3-8)13(18)19/h1-7H,(H,14,15)(H,16,17)/b4-1+,9-7-
InChIKeyHATUFRDIHOUJQO-PJCYFGDGSA-N
MW263.21 g/mol
LogP1.70
Rot. Bonds5

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

(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid (PubChem CID 163361789) has the molecular formula C12H9NO6 and a molecular weight of 263.21 g/mol. Its IUPAC name is (Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid
PubChem CID163361789
Molecular FormulaC12H9NO6
Molecular Weight263.21 g/mol
Exact Mass263.04
IUPAC Name(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid
SMILESO=C(O)/C=C(/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H9NO6/c14-11(15)7-9(12(16)17)4-1-8-2-5-10(6-3-8)13(18)19/h1-7H,(H,14,15)(H,16,17)/b4-1+,9-7-
InChIKeyHATUFRDIHOUJQO-PJCYFGDGSA-N
XLogP1.70
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
(Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid
CID 57461899
(Z)-2-[(E)-2-(4-aminophenyl)ethenyl]but-2-enedioic acid
CID 163361790
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate
CID 135542417
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid (CID 163361789) is (Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid is O=C(O)/C=C(/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid?
The InChIKey is HATUFRDIHOUJQO-PJCYFGDGSA-N. The full InChI is InChI=1S/C12H9NO6/c14-11(15)7-9(12(16)17)4-1-8-2-5-10(6-3-8)13(18)19/h1-7H,(H,14,15)(H,16,17)/b4-1+,9-7-.
What are the key properties of (Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid?
(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid has a molecular weight of 263.21 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid is sourced from PubChem (CID 163361789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).