(Z)-2-(2,3,6-trimethylanilino)but-2-enoic acid

C13H17NO2 — CID 177022079

IUPAC(Z)-2-(2,3,6-trimethylanilino)but-2-enoic acid
SMILESC/C=C(\Nc1c(C)ccc(C)c1C)C(=O)O
InChIInChI=1S/C13H17NO2/c1-5-11(13(15)16)14-12-9(3)7-6-8(2)10(12)4/h5-7,14H,1-4H3,(H,15,16)/b11-5-
InChIKeyUVRBEEBTIXMZQU-WZUFQYTHSA-N
MW219.28 g/mol
LogP3.01
Rot. Bonds3

About (Z)-2-(2,3,6-trimethylanilino)but-2-enoic acid

(Z)-2-(2,3,6-trimethylanilino)but-2-enoic acid (PubChem CID 177022079) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (Z)-2-(2,3,6-trimethylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(2,3,6-trimethylanilino)but-2-enoic acid
PubChem CID177022079
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(Z)-2-(2,3,6-trimethylanilino)but-2-enoic acid
SMILESC/C=C(\Nc1c(C)ccc(C)c1C)C(=O)O
InChIInChI=1S/C13H17NO2/c1-5-11(13(15)16)14-12-9(3)7-6-8(2)10(12)4/h5-7,14H,1-4H3,(H,15,16)/b11-5-
InChIKeyUVRBEEBTIXMZQU-WZUFQYTHSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,3,6-trimethylanilino)but-2-enoic acid?
The IUPAC name of (Z)-2-(2,3,6-trimethylanilino)but-2-enoic acid (CID 177022079) is (Z)-2-(2,3,6-trimethylanilino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-(2,3,6-trimethylanilino)but-2-enoic acid?
The canonical SMILES for (Z)-2-(2,3,6-trimethylanilino)but-2-enoic acid is C/C=C(\Nc1c(C)ccc(C)c1C)C(=O)O.
What is the InChIKey of (Z)-2-(2,3,6-trimethylanilino)but-2-enoic acid?
The InChIKey is UVRBEEBTIXMZQU-WZUFQYTHSA-N. The full InChI is InChI=1S/C13H17NO2/c1-5-11(13(15)16)14-12-9(3)7-6-8(2)10(12)4/h5-7,14H,1-4H3,(H,15,16)/b11-5-.
What are the key properties of (Z)-2-(2,3,6-trimethylanilino)but-2-enoic acid?
(Z)-2-(2,3,6-trimethylanilino)but-2-enoic acid has a molecular weight of 219.28 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,3,6-trimethylanilino)but-2-enoic acid is sourced from PubChem (CID 177022079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).