6,6-dimethyl-4,5-dihydro-1H-1,4-diazepin-7-one;ethane

C9H18N2O — CID 156853272

IUPAC6,6-dimethyl-4,5-dihydro-1H-1,4-diazepin-7-one;ethane
SMILESCC.CC1(C)CNC=CNC1=O
InChIInChI=1S/C7H12N2O.C2H6/c1-7(2)5-8-3-4-9-6(7)10;1-2/h3-4,8H,5H2,1-2H3,(H,9,10);1-2H3
InChIKeyLJBPLAHNXORCHW-UHFFFAOYSA-N
MW170.26 g/mol
LogP1.23
Rot. Bonds

About 6,6-dimethyl-4,5-dihydro-1H-1,4-diazepin-7-one;ethane

6,6-dimethyl-4,5-dihydro-1H-1,4-diazepin-7-one;ethane (PubChem CID 156853272) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 6,6-dimethyl-4,5-dihydro-1H-1,4-diazepin-7-one;ethane.

Molecular Properties

Compound Name6,6-dimethyl-4,5-dihydro-1H-1,4-diazepin-7-one;ethane
PubChem CID156853272
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name6,6-dimethyl-4,5-dihydro-1H-1,4-diazepin-7-one;ethane
SMILESCC.CC1(C)CNC=CNC1=O
InChIInChI=1S/C7H12N2O.C2H6/c1-7(2)5-8-3-4-9-6(7)10;1-2/h3-4,8H,5H2,1-2H3,(H,9,10);1-2H3
InChIKeyLJBPLAHNXORCHW-UHFFFAOYSA-N
XLogP1.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4,5-dihydro-1H-1,4-diazepin-7-one;ethane?
The IUPAC name of 6,6-dimethyl-4,5-dihydro-1H-1,4-diazepin-7-one;ethane (CID 156853272) is 6,6-dimethyl-4,5-dihydro-1H-1,4-diazepin-7-one;ethane.
What is the SMILES notation for 6,6-dimethyl-4,5-dihydro-1H-1,4-diazepin-7-one;ethane?
The canonical SMILES for 6,6-dimethyl-4,5-dihydro-1H-1,4-diazepin-7-one;ethane is CC.CC1(C)CNC=CNC1=O.
What is the InChIKey of 6,6-dimethyl-4,5-dihydro-1H-1,4-diazepin-7-one;ethane?
The InChIKey is LJBPLAHNXORCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.C2H6/c1-7(2)5-8-3-4-9-6(7)10;1-2/h3-4,8H,5H2,1-2H3,(H,9,10);1-2H3.
What are the key properties of 6,6-dimethyl-4,5-dihydro-1H-1,4-diazepin-7-one;ethane?
6,6-dimethyl-4,5-dihydro-1H-1,4-diazepin-7-one;ethane has a molecular weight of 170.26 g/mol, XLogP of 1.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4,5-dihydro-1H-1,4-diazepin-7-one;ethane is sourced from PubChem (CID 156853272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).