(6E)-6-ethylidene-2,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one

C9H14N2O — CID 123444035

IUPAC(6E)-6-ethylidene-2,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one
SMILESC/C=C1/C(=O)NC(C)CN=C1C
InChIInChI=1S/C9H14N2O/c1-4-8-7(3)10-5-6(2)11-9(8)12/h4,6H,5H2,1-3H3,(H,11,12)/b8-4+
InChIKeyJEMJLBQIMVMZCD-XBXARRHUSA-N
MW166.22 g/mol
LogP0.91
Rot. Bonds

About (6E)-6-ethylidene-2,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one

(6E)-6-ethylidene-2,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one (PubChem CID 123444035) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (6E)-6-ethylidene-2,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one.

Molecular Properties

Compound Name(6E)-6-ethylidene-2,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one
PubChem CID123444035
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(6E)-6-ethylidene-2,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one
SMILESC/C=C1/C(=O)NC(C)CN=C1C
InChIInChI=1S/C9H14N2O/c1-4-8-7(3)10-5-6(2)11-9(8)12/h4,6H,5H2,1-3H3,(H,11,12)/b8-4+
InChIKeyJEMJLBQIMVMZCD-XBXARRHUSA-N
XLogP0.91
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-ethanimidoyl-N-ethyl-3-methylbut-2-enamide
CID 89393527
(E)-N-butan-2-yl-2-ethyl-4-iminohex-2-enamide
CID 123433689

Frequently Asked Questions

What is the IUPAC name of (6E)-6-ethylidene-2,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one?
The IUPAC name of (6E)-6-ethylidene-2,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one (CID 123444035) is (6E)-6-ethylidene-2,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one.
What is the SMILES notation for (6E)-6-ethylidene-2,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one?
The canonical SMILES for (6E)-6-ethylidene-2,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one is C/C=C1/C(=O)NC(C)CN=C1C.
What is the InChIKey of (6E)-6-ethylidene-2,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one?
The InChIKey is JEMJLBQIMVMZCD-XBXARRHUSA-N. The full InChI is InChI=1S/C9H14N2O/c1-4-8-7(3)10-5-6(2)11-9(8)12/h4,6H,5H2,1-3H3,(H,11,12)/b8-4+.
What are the key properties of (6E)-6-ethylidene-2,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one?
(6E)-6-ethylidene-2,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one has a molecular weight of 166.22 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-ethylidene-2,5-dimethyl-2,3-dihydro-1H-1,4-diazepin-7-one is sourced from PubChem (CID 123444035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).