(E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid

C9H12N2O4 — CID 63003220

IUPAC(E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C9H12N2O4/c12-7-3-5-11(6-4-10-7)8(13)1-2-9(14)15/h1-2H,3-6H2,(H,10,12)(H,14,15)/b2-1+
InChIKeyZWUHHCZBWULSMM-OWOJBTEDSA-N
MW212.20 g/mol
LogP-1.02
Rot. Bonds2

About (E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid

(E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid (PubChem CID 63003220) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is (E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
PubChem CID63003220
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name(E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C9H12N2O4/c12-7-3-5-11(6-4-10-7)8(13)1-2-9(14)15/h1-2H,3-6H2,(H,10,12)(H,14,15)/b2-1+
InChIKeyZWUHHCZBWULSMM-OWOJBTEDSA-N
XLogP-1.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
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 (E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid (CID 63003220) is (E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid is O=C(O)/C=C/C(=O)N1CCNC(=O)CC1.
What is the InChIKey of (E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid?
The InChIKey is ZWUHHCZBWULSMM-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H12N2O4/c12-7-3-5-11(6-4-10-7)8(13)1-2-9(14)15/h1-2H,3-6H2,(H,10,12)(H,14,15)/b2-1+.
What are the key properties of (E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid?
(E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid has a molecular weight of 212.20 g/mol, XLogP of -1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid is sourced from PubChem (CID 63003220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).