(2E,3E)-2-[(Z)-but-2-enylidene]-3-ethylidene-7-methyl-1,4-diazepan-5-one

C12H18N2O — CID 137420975

IUPAC(2E,3E)-2-[(Z)-but-2-enylidene]-3-ethylidene-7-methyl-1,4-diazepan-5-one
SMILESC/C=C\C=C1\NC(C)CC(=O)N\C1=C\C
InChIInChI=1S/C12H18N2O/c1-4-6-7-11-10(5-2)14-12(15)8-9(3)13-11/h4-7,9,13H,8H2,1-3H3,(H,14,15)/b6-4-,10-5+,11-7+
InChIKeyWZSMVDRNEDFMRZ-NNEIEZNRSA-N
MW206.29 g/mol
LogP1.85
Rot. Bonds1

About (2E,3E)-2-[(Z)-but-2-enylidene]-3-ethylidene-7-methyl-1,4-diazepan-5-one

(2E,3E)-2-[(Z)-but-2-enylidene]-3-ethylidene-7-methyl-1,4-diazepan-5-one (PubChem CID 137420975) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (2E,3E)-2-[(Z)-but-2-enylidene]-3-ethylidene-7-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2E,3E)-2-[(Z)-but-2-enylidene]-3-ethylidene-7-methyl-1,4-diazepan-5-one
PubChem CID137420975
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(2E,3E)-2-[(Z)-but-2-enylidene]-3-ethylidene-7-methyl-1,4-diazepan-5-one
SMILESC/C=C\C=C1\NC(C)CC(=O)N\C1=C\C
InChIInChI=1S/C12H18N2O/c1-4-6-7-11-10(5-2)14-12(15)8-9(3)13-11/h4-7,9,13H,8H2,1-3H3,(H,14,15)/b6-4-,10-5+,11-7+
InChIKeyWZSMVDRNEDFMRZ-NNEIEZNRSA-N
XLogP1.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2-[(Z)-but-2-enylidene]-3-ethylidene-7-methyl-1,4-diazepan-5-one?
The IUPAC name of (2E,3E)-2-[(Z)-but-2-enylidene]-3-ethylidene-7-methyl-1,4-diazepan-5-one (CID 137420975) is (2E,3E)-2-[(Z)-but-2-enylidene]-3-ethylidene-7-methyl-1,4-diazepan-5-one.
What is the SMILES notation for (2E,3E)-2-[(Z)-but-2-enylidene]-3-ethylidene-7-methyl-1,4-diazepan-5-one?
The canonical SMILES for (2E,3E)-2-[(Z)-but-2-enylidene]-3-ethylidene-7-methyl-1,4-diazepan-5-one is C/C=C\C=C1\NC(C)CC(=O)N\C1=C\C.
What is the InChIKey of (2E,3E)-2-[(Z)-but-2-enylidene]-3-ethylidene-7-methyl-1,4-diazepan-5-one?
The InChIKey is WZSMVDRNEDFMRZ-NNEIEZNRSA-N. The full InChI is InChI=1S/C12H18N2O/c1-4-6-7-11-10(5-2)14-12(15)8-9(3)13-11/h4-7,9,13H,8H2,1-3H3,(H,14,15)/b6-4-,10-5+,11-7+.
What are the key properties of (2E,3E)-2-[(Z)-but-2-enylidene]-3-ethylidene-7-methyl-1,4-diazepan-5-one?
(2E,3E)-2-[(Z)-but-2-enylidene]-3-ethylidene-7-methyl-1,4-diazepan-5-one has a molecular weight of 206.29 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2-[(Z)-but-2-enylidene]-3-ethylidene-7-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 137420975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).