(E)-4-(4-methylanilino)-4-oxobut-2-enoic acid

C11H11NO3 — CID 707107

IUPAC(E)-4-(4-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C11H11NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/b7-6+
InChIKeyVLWFSWMZGGZHGD-VOTSOKGWSA-N
MW205.21 g/mol
LogP1.57
Rot. Bonds3

About (E)-4-(4-methylanilino)-4-oxobut-2-enoic acid

(E)-4-(4-methylanilino)-4-oxobut-2-enoic acid (PubChem CID 707107) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is (E)-4-(4-methylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-methylanilino)-4-oxobut-2-enoic acid
PubChem CID707107
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name(E)-4-(4-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C11H11NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/b7-6+
InChIKeyVLWFSWMZGGZHGD-VOTSOKGWSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.57
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 (E)-4-(4-methylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-methylanilino)-4-oxobut-2-enoic acid (CID 707107) is (E)-4-(4-methylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-methylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-methylanilino)-4-oxobut-2-enoic acid is Cc1ccc(NC(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-(4-methylanilino)-4-oxobut-2-enoic acid?
The InChIKey is VLWFSWMZGGZHGD-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H11NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/b7-6+.
What are the key properties of (E)-4-(4-methylanilino)-4-oxobut-2-enoic acid?
(E)-4-(4-methylanilino)-4-oxobut-2-enoic acid has a molecular weight of 205.21 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 707107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).