(Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid

C11H12IN2O7- — CID 163502038

IUPAC(Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCC[I-]C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H12IN2O7/c15-7(1-4-10(18)19)13-6-5-12-11(20)21-14-8(16)2-3-9(14)17/h1,4H,2-3,5-6H2,(H,13,15)(H,18,19)/q-1/b4-1-
InChIKeyOMWLYIUFEWJWMM-RJRFIUFISA-N
MW411.13 g/mol
LogP-3.97
Rot. Bonds7

About (Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid

(Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid (PubChem CID 163502038) has the molecular formula C11H12IN2O7- and a molecular weight of 411.13 g/mol. Its IUPAC name is (Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid
PubChem CID163502038
Molecular FormulaC11H12IN2O7-
Molecular Weight411.13 g/mol
Exact Mass410.97
IUPAC Name(Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCC[I-]C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H12IN2O7/c15-7(1-4-10(18)19)13-6-5-12-11(20)21-14-8(16)2-3-9(14)17/h1,4H,2-3,5-6H2,(H,13,15)(H,18,19)/q-1/b4-1-
InChIKeyOMWLYIUFEWJWMM-RJRFIUFISA-N
XLogP-3.97
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.13
LogP ≤ 5-3.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;pyrrolidin-2-one
CID 19757929
(Z)-but-2-enedioic acid;pyrrolidin-2-one
CID 67142425
But-2-enedioic acid;pyrrolidin-2-one
CID 67913684
(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid
CID 146387720
(Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid
CID 158455689
(2,5-dioxopyrrolidin-1-yl) (Z)-4-(butylamino)-4-oxobut-2-enoate
CID 21765589

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid (CID 163502038) is (Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)NCC[I-]C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid?
The InChIKey is OMWLYIUFEWJWMM-RJRFIUFISA-N. The full InChI is InChI=1S/C11H12IN2O7/c15-7(1-4-10(18)19)13-6-5-12-11(20)21-14-8(16)2-3-9(14)17/h1,4H,2-3,5-6H2,(H,13,15)(H,18,19)/q-1/b4-1-.
What are the key properties of (Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid?
(Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid has a molecular weight of 411.13 g/mol, XLogP of -3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyliodanuidylethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 163502038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).