(Z)-4-oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]but-2-enoic acid

C9H13N3O4 — CID 6432977

IUPAC(Z)-4-oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCN1CCNC1=O
InChIInChI=1S/C9H13N3O4/c13-7(1-2-8(14)15)10-3-5-12-6-4-11-9(12)16/h1-2H,3-6H2,(H,10,13)(H,11,16)(H,14,15)/b2-1-
InChIKeyFROXAXDNCMRIDL-UPHRSURJSA-N
MW227.22 g/mol
LogP-1.23
Rot. Bonds5

About (Z)-4-oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]but-2-enoic acid

(Z)-4-oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]but-2-enoic acid (PubChem CID 6432977) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is (Z)-4-oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]but-2-enoic acid
PubChem CID6432977
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name(Z)-4-oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCCN1CCNC1=O
InChIInChI=1S/C9H13N3O4/c13-7(1-2-8(14)15)10-3-5-12-6-4-11-9(12)16/h1-2H,3-6H2,(H,10,13)(H,11,16)(H,14,15)/b2-1-
InChIKeyFROXAXDNCMRIDL-UPHRSURJSA-N
XLogP-1.23
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]but-2-enoic acid (CID 6432977) is (Z)-4-oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]but-2-enoic acid is O=C(O)/C=C\C(=O)NCCN1CCNC1=O.
What is the InChIKey of (Z)-4-oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]but-2-enoic acid?
The InChIKey is FROXAXDNCMRIDL-UPHRSURJSA-N. The full InChI is InChI=1S/C9H13N3O4/c13-7(1-2-8(14)15)10-3-5-12-6-4-11-9(12)16/h1-2H,3-6H2,(H,10,13)(H,11,16)(H,14,15)/b2-1-.
What are the key properties of (Z)-4-oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]but-2-enoic acid?
(Z)-4-oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]but-2-enoic acid has a molecular weight of 227.22 g/mol, XLogP of -1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 6432977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).