(2Z,4Z)-3-anilino-2-methylhexa-2,4-dienoic acid

C13H15NO2 — CID 138625044

IUPAC(2Z,4Z)-3-anilino-2-methylhexa-2,4-dienoic acid
SMILESC/C=C\C(Nc1ccccc1)=C(/C)C(=O)O
InChIInChI=1S/C13H15NO2/c1-3-7-12(10(2)13(15)16)14-11-8-5-4-6-9-11/h3-9,14H,1-2H3,(H,15,16)/b7-3-,12-10-
InChIKeyHJMCZWGOMHHVHD-WJTDARIZSA-N
MW217.27 g/mol
LogP3.03
Rot. Bonds4

About (2Z,4Z)-3-anilino-2-methylhexa-2,4-dienoic acid

(2Z,4Z)-3-anilino-2-methylhexa-2,4-dienoic acid (PubChem CID 138625044) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (2Z,4Z)-3-anilino-2-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4Z)-3-anilino-2-methylhexa-2,4-dienoic acid
PubChem CID138625044
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(2Z,4Z)-3-anilino-2-methylhexa-2,4-dienoic acid
SMILESC/C=C\C(Nc1ccccc1)=C(/C)C(=O)O
InChIInChI=1S/C13H15NO2/c1-3-7-12(10(2)13(15)16)14-11-8-5-4-6-9-11/h3-9,14H,1-2H3,(H,15,16)/b7-3-,12-10-
InChIKeyHJMCZWGOMHHVHD-WJTDARIZSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-anilino-2-methylhexa-2,4-dienoic acid?
The IUPAC name of (2Z,4Z)-3-anilino-2-methylhexa-2,4-dienoic acid (CID 138625044) is (2Z,4Z)-3-anilino-2-methylhexa-2,4-dienoic acid.
What is the SMILES notation for (2Z,4Z)-3-anilino-2-methylhexa-2,4-dienoic acid?
The canonical SMILES for (2Z,4Z)-3-anilino-2-methylhexa-2,4-dienoic acid is C/C=C\C(Nc1ccccc1)=C(/C)C(=O)O.
What is the InChIKey of (2Z,4Z)-3-anilino-2-methylhexa-2,4-dienoic acid?
The InChIKey is HJMCZWGOMHHVHD-WJTDARIZSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-7-12(10(2)13(15)16)14-11-8-5-4-6-9-11/h3-9,14H,1-2H3,(H,15,16)/b7-3-,12-10-.
What are the key properties of (2Z,4Z)-3-anilino-2-methylhexa-2,4-dienoic acid?
(2Z,4Z)-3-anilino-2-methylhexa-2,4-dienoic acid has a molecular weight of 217.27 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-anilino-2-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 138625044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).