1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one

C13H22N2O — CID 142011041

IUPAC1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one
SMILESC=C(CN1CCCCCC1=O)N1CCCC1
InChIInChI=1S/C13H22N2O/c1-12(14-8-5-6-9-14)11-15-10-4-2-3-7-13(15)16/h1-11H2
InChIKeyMMOFMDZIBXUHQW-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.00
Rot. Bonds3

About 1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one

1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one (PubChem CID 142011041) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one.

Molecular Properties

Compound Name1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one
PubChem CID142011041
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one
SMILESC=C(CN1CCCCCC1=O)N1CCCC1
InChIInChI=1S/C13H22N2O/c1-12(14-8-5-6-9-14)11-15-10-4-2-3-7-13(15)16/h1-11H2
InChIKeyMMOFMDZIBXUHQW-UHFFFAOYSA-N
XLogP2.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-oxoazepan-1-yl)methyl]azepan-2-one
CID 11746692
2-(2-oxopiperidin-1-yl)acetate
CID 18981165
1-(2-cyclohexyl-2-oxoethyl)azepan-2-one
CID 104751187
1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]piperidin-2-one
CID 62024110
1,3-bis[(2-oxoazonan-1-yl)methyl]urea
CID 23348617
1-(chloromethyl)azonan-2-one
CID 23348579
1-(2-oxo-2-piperazin-1-ylethyl)piperidin-2-one
CID 28824712
3-[2-(2-oxoazepan-1-yl)acetyl]oxypropyl 2-(2-oxoazepan-1-yl)acetate
CID 55401507
2-[(11Z)-2-oxo-1-azacyclohenicos-11-en-1-yl]acetic acid
CID 146568343
1-[(2-oxoazepan-1-yl)methyl]-3-[(2-oxopyrrolidin-1-yl)methyl]urea
CID 23348612
1-[2-oxo-2-(3-pyrrolidin-1-ylazepan-1-yl)ethyl]azocan-2-one
CID 56783393
1-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]azepan-2-one
CID 115874722

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one?
The IUPAC name of 1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one (CID 142011041) is 1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one.
What is the SMILES notation for 1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one?
The canonical SMILES for 1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one is C=C(CN1CCCCCC1=O)N1CCCC1.
What is the InChIKey of 1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one?
The InChIKey is MMOFMDZIBXUHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-12(14-8-5-6-9-14)11-15-10-4-2-3-7-13(15)16/h1-11H2.
What are the key properties of 1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one?
1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one has a molecular weight of 222.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one is sourced from PubChem (CID 142011041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).