(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid

C12H14N2O3 — CID 60940677

IUPAC(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid
SMILESCN(C)c1ccccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H14N2O3/c1-14(2)10-6-4-3-5-9(10)13-11(15)7-8-12(16)17/h3-8H,1-2H3,(H,13,15)(H,16,17)/b8-7+
InChIKeyWGNOLIKVUQHREE-BQYQJAHWSA-N
MW234.25 g/mol
LogP1.33
Rot. Bonds4

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

(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid (PubChem CID 60940677) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid
PubChem CID60940677
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid
SMILESCN(C)c1ccccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H14N2O3/c1-14(2)10-6-4-3-5-9(10)13-11(15)7-8-12(16)17/h3-8H,1-2H3,(H,13,15)(H,16,17)/b8-7+
InChIKeyWGNOLIKVUQHREE-BQYQJAHWSA-N
XLogP1.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(E)-3-[2-(dimethylamino)anilino]prop-2-enoic acid
CID 106760143
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
(E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid
CID 60941940
(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
CID 6364927
(E)-4-[2-(dimethylamino)anilino]but-2-enoic acid
CID 106760146
1-[2-(dimethylamino)phenyl]-3-phenylurea
CID 110472237
4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid
CID 54218562
(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
CID 70492143
4-oxo-4-(2-sulfoanilino)but-2-enoic acid
CID 54030607
4-[[2-(dimethylamino)phenyl]carbamoyl]benzoic acid
CID 106760608
(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
CID 54868087

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid (CID 60940677) is (E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid is CN(C)c1ccccc1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid?
The InChIKey is WGNOLIKVUQHREE-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-14(2)10-6-4-3-5-9(10)13-11(15)7-8-12(16)17/h3-8H,1-2H3,(H,13,15)(H,16,17)/b8-7+.
What are the key properties of (E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid?
(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60940677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).