(E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid

C11H9IN2O4 — CID 28976740

IUPAC(E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)Nc1ccc(I)cc1
InChIInChI=1S/C11H9IN2O4/c12-7-1-3-8(4-2-7)13-11(18)14-9(15)5-6-10(16)17/h1-6H,(H,16,17)(H2,13,14,15,18)/b6-5+
InChIKeyYOWRMBRWRGZQIX-AATRIKPKSA-N
MW360.11 g/mol
LogP1.58
Rot. Bonds3

About (E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid

(E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 28976740) has the molecular formula C11H9IN2O4 and a molecular weight of 360.11 g/mol. Its IUPAC name is (E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID28976740
Molecular FormulaC11H9IN2O4
Molecular Weight360.11 g/mol
Exact Mass359.96
IUPAC Name(E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)Nc1ccc(I)cc1
InChIInChI=1S/C11H9IN2O4/c12-7-1-3-8(4-2-7)13-11(18)14-9(15)5-6-10(16)17/h1-6H,(H,16,17)(H2,13,14,15,18)/b6-5+
InChIKeyYOWRMBRWRGZQIX-AATRIKPKSA-N
XLogP1.58
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.11
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

5-[(4-iodophenyl)carbamoylamino]-5-oxopentanoic acid
CID 28976735
(E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28746437
4-[(4-bromo-3-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77069396
4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid
CID 3113746
2-[(4-iodophenyl)carbamoylamino]acetic acid
CID 43445581
(E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 114257591
(E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 107805868
4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
CID 126969715
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid (CID 28976740) is (E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)Nc1ccc(I)cc1.
What is the InChIKey of (E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is YOWRMBRWRGZQIX-AATRIKPKSA-N. The full InChI is InChI=1S/C11H9IN2O4/c12-7-1-3-8(4-2-7)13-11(18)14-9(15)5-6-10(16)17/h1-6H,(H,16,17)(H2,13,14,15,18)/b6-5+.
What are the key properties of (E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid?
(E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 360.11 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 28976740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).