ethane;1-methyl-2-prop-1-en-2-yldiazepan-5-one

C11H22N2O — CID 91474753

IUPACethane;1-methyl-2-prop-1-en-2-yldiazepan-5-one
SMILESC=C(C)N1CCC(=O)CCN1C.CC
InChIInChI=1S/C9H16N2O.C2H6/c1-8(2)11-7-5-9(12)4-6-10(11)3;1-2/h1,4-7H2,2-3H3;1-2H3
InChIKeyUCRUTOBENGMLSR-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.06
Rot. Bonds1

About ethane;1-methyl-2-prop-1-en-2-yldiazepan-5-one

ethane;1-methyl-2-prop-1-en-2-yldiazepan-5-one (PubChem CID 91474753) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is ethane;1-methyl-2-prop-1-en-2-yldiazepan-5-one.

Molecular Properties

Compound Nameethane;1-methyl-2-prop-1-en-2-yldiazepan-5-one
PubChem CID91474753
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Nameethane;1-methyl-2-prop-1-en-2-yldiazepan-5-one
SMILESC=C(C)N1CCC(=O)CCN1C.CC
InChIInChI=1S/C9H16N2O.C2H6/c1-8(2)11-7-5-9(12)4-6-10(11)3;1-2/h1,4-7H2,2-3H3;1-2H3
InChIKeyUCRUTOBENGMLSR-UHFFFAOYSA-N
XLogP2.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-prop-1-en-2-yldiazepan-5-one?
The IUPAC name of ethane;1-methyl-2-prop-1-en-2-yldiazepan-5-one (CID 91474753) is ethane;1-methyl-2-prop-1-en-2-yldiazepan-5-one.
What is the SMILES notation for ethane;1-methyl-2-prop-1-en-2-yldiazepan-5-one?
The canonical SMILES for ethane;1-methyl-2-prop-1-en-2-yldiazepan-5-one is C=C(C)N1CCC(=O)CCN1C.CC.
What is the InChIKey of ethane;1-methyl-2-prop-1-en-2-yldiazepan-5-one?
The InChIKey is UCRUTOBENGMLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O.C2H6/c1-8(2)11-7-5-9(12)4-6-10(11)3;1-2/h1,4-7H2,2-3H3;1-2H3.
What are the key properties of ethane;1-methyl-2-prop-1-en-2-yldiazepan-5-one?
ethane;1-methyl-2-prop-1-en-2-yldiazepan-5-one has a molecular weight of 198.31 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-prop-1-en-2-yldiazepan-5-one is sourced from PubChem (CID 91474753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).