(Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid

C11H8N2O3Se — CID 118736418

IUPAC(Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid
SMILESN#C[Se]c1ccc(NC(=O)/C=C\C(=O)O)cc1
InChIInChI=1S/C11H8N2O3Se/c12-7-17-9-3-1-8(2-4-9)13-10(14)5-6-11(15)16/h1-6H,(H,13,14)(H,15,16)/b6-5-
InChIKeyQJDLUDLXQWOCMQ-WAYWQWQTSA-N
MW295.16 g/mol
LogP0.08
Rot. Bonds4

About (Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid

(Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid (PubChem CID 118736418) has the molecular formula C11H8N2O3Se and a molecular weight of 295.16 g/mol. Its IUPAC name is (Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid
PubChem CID118736418
Molecular FormulaC11H8N2O3Se
Molecular Weight295.16 g/mol
Exact Mass295.97
IUPAC Name(Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid
SMILESN#C[Se]c1ccc(NC(=O)/C=C\C(=O)O)cc1
InChIInChI=1S/C11H8N2O3Se/c12-7-17-9-3-1-8(2-4-9)13-10(14)5-6-11(15)16/h1-6H,(H,13,14)(H,15,16)/b6-5-
InChIKeyQJDLUDLXQWOCMQ-WAYWQWQTSA-N
XLogP0.08
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
CID 126969715
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid
CID 155460120
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
CID 745490
(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
CID 699500

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid (CID 118736418) is (Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid is N#C[Se]c1ccc(NC(=O)/C=C\C(=O)O)cc1.
What is the InChIKey of (Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid?
The InChIKey is QJDLUDLXQWOCMQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H8N2O3Se/c12-7-17-9-3-1-8(2-4-9)13-10(14)5-6-11(15)16/h1-6H,(H,13,14)(H,15,16)/b6-5-.
What are the key properties of (Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid?
(Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid has a molecular weight of 295.16 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid is sourced from PubChem (CID 118736418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).