(6E,7E)-7-[(Z)-but-2-enylidene]-6-ethylidene-1,4-diazepane-2,5-dione

C11H14N2O2 — CID 130370289

IUPAC(6E,7E)-7-[(Z)-but-2-enylidene]-6-ethylidene-1,4-diazepane-2,5-dione
SMILESC/C=C\C=C1\NC(=O)CNC(=O)\C1=C\C
InChIInChI=1S/C11H14N2O2/c1-3-5-6-9-8(4-2)11(15)12-7-10(14)13-9/h3-6H,7H2,1-2H3,(H,12,15)(H,13,14)/b5-3-,8-4+,9-6+
InChIKeyJPNBVUROEJADEE-TYKJNVJLSA-N
MW206.25 g/mol
LogP0.64
Rot. Bonds1

About (6E,7E)-7-[(Z)-but-2-enylidene]-6-ethylidene-1,4-diazepane-2,5-dione

(6E,7E)-7-[(Z)-but-2-enylidene]-6-ethylidene-1,4-diazepane-2,5-dione (PubChem CID 130370289) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is (6E,7E)-7-[(Z)-but-2-enylidene]-6-ethylidene-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name(6E,7E)-7-[(Z)-but-2-enylidene]-6-ethylidene-1,4-diazepane-2,5-dione
PubChem CID130370289
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name(6E,7E)-7-[(Z)-but-2-enylidene]-6-ethylidene-1,4-diazepane-2,5-dione
SMILESC/C=C\C=C1\NC(=O)CNC(=O)\C1=C\C
InChIInChI=1S/C11H14N2O2/c1-3-5-6-9-8(4-2)11(15)12-7-10(14)13-9/h3-6H,7H2,1-2H3,(H,12,15)(H,13,14)/b5-3-,8-4+,9-6+
InChIKeyJPNBVUROEJADEE-TYKJNVJLSA-N
XLogP0.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (6E,7E)-7-[(Z)-but-2-enylidene]-6-ethylidene-1,4-diazepane-2,5-dione?
The IUPAC name of (6E,7E)-7-[(Z)-but-2-enylidene]-6-ethylidene-1,4-diazepane-2,5-dione (CID 130370289) is (6E,7E)-7-[(Z)-but-2-enylidene]-6-ethylidene-1,4-diazepane-2,5-dione.
What is the SMILES notation for (6E,7E)-7-[(Z)-but-2-enylidene]-6-ethylidene-1,4-diazepane-2,5-dione?
The canonical SMILES for (6E,7E)-7-[(Z)-but-2-enylidene]-6-ethylidene-1,4-diazepane-2,5-dione is C/C=C\C=C1\NC(=O)CNC(=O)\C1=C\C.
What is the InChIKey of (6E,7E)-7-[(Z)-but-2-enylidene]-6-ethylidene-1,4-diazepane-2,5-dione?
The InChIKey is JPNBVUROEJADEE-TYKJNVJLSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-3-5-6-9-8(4-2)11(15)12-7-10(14)13-9/h3-6H,7H2,1-2H3,(H,12,15)(H,13,14)/b5-3-,8-4+,9-6+.
What are the key properties of (6E,7E)-7-[(Z)-but-2-enylidene]-6-ethylidene-1,4-diazepane-2,5-dione?
(6E,7E)-7-[(Z)-but-2-enylidene]-6-ethylidene-1,4-diazepane-2,5-dione has a molecular weight of 206.25 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,7E)-7-[(Z)-but-2-enylidene]-6-ethylidene-1,4-diazepane-2,5-dione is sourced from PubChem (CID 130370289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).