(E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid

C10H8INO3 — CID 754037

IUPAC(E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(I)c1
InChIInChI=1S/C10H8INO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-6H,(H,12,13)(H,14,15)/b5-4+
InChIKeyIGUVMXTXEXBYJY-SNAWJCMRSA-N
MW317.08 g/mol
LogP1.87
Rot. Bonds3

About (E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid

(E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid (PubChem CID 754037) has the molecular formula C10H8INO3 and a molecular weight of 317.08 g/mol. Its IUPAC name is (E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid
PubChem CID754037
Molecular FormulaC10H8INO3
Molecular Weight317.08 g/mol
Exact Mass316.95
IUPAC Name(E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(I)c1
InChIInChI=1S/C10H8INO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-6H,(H,12,13)(H,14,15)/b5-4+
InChIKeyIGUVMXTXEXBYJY-SNAWJCMRSA-N
XLogP1.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.08
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
4-(3-bromoanilino)-4-oxobut-2-enoic acid
CID 708585
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid
CID 155104878
(E)-3-(3-chlorophenyl)-N-(3-iodophenyl)prop-2-enamide
CID 7928421
4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
N,N'-bis(3-hydroxyphenyl)but-2-enediamide
CID 754651
3-(3-iodoanilino)-3-oxopropanoic acid
CID 62230564
4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid
CID 3113746
(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid
CID 70362896
(E)-3-(2,3-dimethoxyphenyl)-N-(3-iodophenyl)prop-2-enamide
CID 7928435
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid (CID 754037) is (E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(I)c1.
What is the InChIKey of (E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid?
The InChIKey is IGUVMXTXEXBYJY-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H8INO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-6H,(H,12,13)(H,14,15)/b5-4+.
What are the key properties of (E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid?
(E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid has a molecular weight of 317.08 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 754037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).