4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid

C11H11NO4 — CID 126969715

IUPAC4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C11H11NO4/c13-7-8-1-3-9(4-2-8)12-10(14)5-6-11(15)16/h1-6,13H,7H2,(H,12,14)(H,15,16)
InChIKeyWZHNKWMVTJPCFI-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.76
Rot. Bonds4

About 4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid

4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 126969715) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
PubChem CID126969715
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C11H11NO4/c13-7-8-1-3-9(4-2-8)12-10(14)5-6-11(15)16/h1-6,13H,7H2,(H,12,14)(H,15,16)
InChIKeyWZHNKWMVTJPCFI-UHFFFAOYSA-N
XLogP0.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
(Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid
CID 18877701
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid
CID 146213829
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
(E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid
CID 17202441
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
CID 745490

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid (CID 126969715) is 4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1ccc(CO)cc1.
What is the InChIKey of 4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is WZHNKWMVTJPCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c13-7-8-1-3-9(4-2-8)12-10(14)5-6-11(15)16/h1-6,13H,7H2,(H,12,14)(H,15,16).
What are the key properties of 4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid?
4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 221.21 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 126969715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).