(E,2E)-3-anilino-2-ethylidenepent-3-enoic acid

C13H15NO2 — CID 134454957

IUPAC(E,2E)-3-anilino-2-ethylidenepent-3-enoic acid
SMILESC/C=C(Nc1ccccc1)\C(=C/C)C(=O)O
InChIInChI=1S/C13H15NO2/c1-3-11(13(15)16)12(4-2)14-10-8-6-5-7-9-10/h3-9,14H,1-2H3,(H,15,16)/b11-3+,12-4+
InChIKeyLAXQBXVSVXEOBY-HMMKTVFPSA-N
MW217.27 g/mol
LogP3.03
Rot. Bonds4

About (E,2E)-3-anilino-2-ethylidenepent-3-enoic acid

(E,2E)-3-anilino-2-ethylidenepent-3-enoic acid (PubChem CID 134454957) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (E,2E)-3-anilino-2-ethylidenepent-3-enoic acid.

Molecular Properties

Compound Name(E,2E)-3-anilino-2-ethylidenepent-3-enoic acid
PubChem CID134454957
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(E,2E)-3-anilino-2-ethylidenepent-3-enoic acid
SMILESC/C=C(Nc1ccccc1)\C(=C/C)C(=O)O
InChIInChI=1S/C13H15NO2/c1-3-11(13(15)16)12(4-2)14-10-8-6-5-7-9-10/h3-9,14H,1-2H3,(H,15,16)/b11-3+,12-4+
InChIKeyLAXQBXVSVXEOBY-HMMKTVFPSA-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 (E,2E)-3-anilino-2-ethylidenepent-3-enoic acid?
The IUPAC name of (E,2E)-3-anilino-2-ethylidenepent-3-enoic acid (CID 134454957) is (E,2E)-3-anilino-2-ethylidenepent-3-enoic acid.
What is the SMILES notation for (E,2E)-3-anilino-2-ethylidenepent-3-enoic acid?
The canonical SMILES for (E,2E)-3-anilino-2-ethylidenepent-3-enoic acid is C/C=C(Nc1ccccc1)\C(=C/C)C(=O)O.
What is the InChIKey of (E,2E)-3-anilino-2-ethylidenepent-3-enoic acid?
The InChIKey is LAXQBXVSVXEOBY-HMMKTVFPSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-11(13(15)16)12(4-2)14-10-8-6-5-7-9-10/h3-9,14H,1-2H3,(H,15,16)/b11-3+,12-4+.
What are the key properties of (E,2E)-3-anilino-2-ethylidenepent-3-enoic acid?
(E,2E)-3-anilino-2-ethylidenepent-3-enoic 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 (E,2E)-3-anilino-2-ethylidenepent-3-enoic acid is sourced from PubChem (CID 134454957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).