(Z)-3-anilino-2-methylbut-2-enoic acid

C11H13NO2 — CID 67606900

IUPAC(Z)-3-anilino-2-methylbut-2-enoic acid
SMILESC/C(Nc1ccccc1)=C(\C)C(=O)O
InChIInChI=1S/C11H13NO2/c1-8(11(13)14)9(2)12-10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H,13,14)/b9-8-
InChIKeyIEERZSAMFOPMES-HJWRWDBZSA-N
MW191.23 g/mol
LogP2.48
Rot. Bonds3

About (Z)-3-anilino-2-methylbut-2-enoic acid

(Z)-3-anilino-2-methylbut-2-enoic acid (PubChem CID 67606900) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (Z)-3-anilino-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-anilino-2-methylbut-2-enoic acid
PubChem CID67606900
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(Z)-3-anilino-2-methylbut-2-enoic acid
SMILESC/C(Nc1ccccc1)=C(\C)C(=O)O
InChIInChI=1S/C11H13NO2/c1-8(11(13)14)9(2)12-10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H,13,14)/b9-8-
InChIKeyIEERZSAMFOPMES-HJWRWDBZSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.48
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)-3-anilino-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-3-anilino-2-methylbut-2-enoic acid (CID 67606900) is (Z)-3-anilino-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-3-anilino-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-3-anilino-2-methylbut-2-enoic acid is C/C(Nc1ccccc1)=C(\C)C(=O)O.
What is the InChIKey of (Z)-3-anilino-2-methylbut-2-enoic acid?
The InChIKey is IEERZSAMFOPMES-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8(11(13)14)9(2)12-10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H,13,14)/b9-8-.
What are the key properties of (Z)-3-anilino-2-methylbut-2-enoic acid?
(Z)-3-anilino-2-methylbut-2-enoic acid has a molecular weight of 191.23 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anilino-2-methylbut-2-enoic acid is sourced from PubChem (CID 67606900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).