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

C12H11NO4 — CID 3730066

IUPAC3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
SMILESCC(C=Cc1ccc([N+](=O)[O-])cc1)=CC(=O)O
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)
InChIKeyJGOBGAMTXYHXIO-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.64
Rot. Bonds4

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

3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid (PubChem CID 3730066) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
PubChem CID3730066
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
SMILESCC(C=Cc1ccc([N+](=O)[O-])cc1)=CC(=O)O
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)
InChIKeyJGOBGAMTXYHXIO-UHFFFAOYSA-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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Related Compounds

(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid
CID 163361789
(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
CID 774941
S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate
CID 135542417
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
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
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid?
The IUPAC name of 3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid (CID 3730066) is 3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid.
What is the SMILES notation for 3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid?
The canonical SMILES for 3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid is CC(C=Cc1ccc([N+](=O)[O-])cc1)=CC(=O)O.
What is the InChIKey of 3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid?
The InChIKey is JGOBGAMTXYHXIO-UHFFFAOYSA-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).
What are the key properties of 3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid?
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 3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 3730066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).