(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide

C14H13IN2O6 — CID 87259063

IUPAC(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
SMILESI.O=C(O)/C=C\C(=O)Nc1cccc(NC(=O)/C=C\C(=O)O)c1
InChIInChI=1S/C14H12N2O6.HI/c17-11(4-6-13(19)20)15-9-2-1-3-10(8-9)16-12(18)5-7-14(21)22;/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22);1H/b6-4-,7-5-;
InChIKeyGTTZCMMOSSKGEA-ISOJEIHBSA-N
MW432.17 g/mol
LogP1.46
Rot. Bonds6

About (Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide

(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide (PubChem CID 87259063) has the molecular formula C14H13IN2O6 and a molecular weight of 432.17 g/mol. Its IUPAC name is (Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide.

Molecular Properties

Compound Name(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
PubChem CID87259063
Molecular FormulaC14H13IN2O6
Molecular Weight432.17 g/mol
Exact Mass431.98
IUPAC Name(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
SMILESI.O=C(O)/C=C\C(=O)Nc1cccc(NC(=O)/C=C\C(=O)O)c1
InChIInChI=1S/C14H12N2O6.HI/c17-11(4-6-13(19)20)15-9-2-1-3-10(8-9)16-12(18)5-7-14(21)22;/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22);1H/b6-4-,7-5-;
InChIKeyGTTZCMMOSSKGEA-ISOJEIHBSA-N
XLogP1.46
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.17
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide with MolForge

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Related Compounds

4-(3-bromoanilino)-4-oxobut-2-enoic acid
CID 708585
(E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid
CID 754037
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid
CID 155104878
4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
N,N'-bis(3-hydroxyphenyl)but-2-enediamide
CID 754651
(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid
CID 70362896
(E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
CID 155460077
4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid
CID 2787757
4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid
CID 3113746
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid
CID 107699575

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide?
The IUPAC name of (Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide (CID 87259063) is (Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide.
What is the SMILES notation for (Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide?
The canonical SMILES for (Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide is I.O=C(O)/C=C\C(=O)Nc1cccc(NC(=O)/C=C\C(=O)O)c1.
What is the InChIKey of (Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide?
The InChIKey is GTTZCMMOSSKGEA-ISOJEIHBSA-N. The full InChI is InChI=1S/C14H12N2O6.HI/c17-11(4-6-13(19)20)15-9-2-1-3-10(8-9)16-12(18)5-7-14(21)22;/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22);1H/b6-4-,7-5-;.
What are the key properties of (Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide?
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide has a molecular weight of 432.17 g/mol, XLogP of 1.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide is sourced from PubChem (CID 87259063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).