(2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid

C12H11NO4 — CID 910814

IUPAC(2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11NO4/c1-9(8-12(14)15)2-3-10-4-6-11(7-5-10)13(16)17/h2-8H,1H3,(H,14,15)/b3-2+,9-8-
InChIKeyJGOBGAMTXYHXIO-BVCYWKNDSA-N
MW233.22 g/mol
LogP2.64
Rot. Bonds4

About (2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid

(2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid (PubChem CID 910814) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
PubChem CID910814
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11NO4/c1-9(8-12(14)15)2-3-10-4-6-11(7-5-10)13(16)17/h2-8H,1H3,(H,14,15)/b3-2+,9-8-
InChIKeyJGOBGAMTXYHXIO-BVCYWKNDSA-N
XLogP2.64
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid (CID 910814) is (2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid is CC(=C/C(=O)O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid?
The InChIKey is JGOBGAMTXYHXIO-BVCYWKNDSA-N. The full InChI is InChI=1S/C12H11NO4/c1-9(8-12(14)15)2-3-10-4-6-11(7-5-10)13(16)17/h2-8H,1H3,(H,14,15)/b3-2+,9-8-.
What are the key properties of (2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid?
(2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid has a molecular weight of 233.22 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 910814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).