1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one

C16H19NO3 — CID 167431770

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one
SMILESC=C(c1ccc2c(c1)OCO2)N1CCCCCCC1=O
InChIInChI=1S/C16H19NO3/c1-12(17-9-5-3-2-4-6-16(17)18)13-7-8-14-15(10-13)20-11-19-14/h7-8,10H,1-6,9,11H2
InChIKeyMVCZXYZLZFKABA-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.18
Rot. Bonds2

About 1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one

1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one (PubChem CID 167431770) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one
PubChem CID167431770
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one
SMILESC=C(c1ccc2c(c1)OCO2)N1CCCCCCC1=O
InChIInChI=1S/C16H19NO3/c1-12(17-9-5-3-2-4-6-16(17)18)13-7-8-14-15(10-13)20-11-19-14/h7-8,10H,1-6,9,11H2
InChIKeyMVCZXYZLZFKABA-UHFFFAOYSA-N
XLogP3.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
1-(1,3-benzodioxole-5-carbonyl)piperidine-2,6-dione
CID 154718540
1,3-benzodioxol-5-yl-(2-methylidenepyrrolidin-1-yl)methanone
CID 163971264
(E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one
CID 122378248
N-(4-carbamoylphenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 4082975
1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 19879432
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 18093380
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-4-(2-oxopiperidin-1-yl)benzamide
CID 18116240
1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone
CID 114999931
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
3-(1,3-benzodioxol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
CID 46521646
CID 59303845
CID 59303845

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one (CID 167431770) is 1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one is C=C(c1ccc2c(c1)OCO2)N1CCCCCCC1=O.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one?
The InChIKey is MVCZXYZLZFKABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12(17-9-5-3-2-4-6-16(17)18)13-7-8-14-15(10-13)20-11-19-14/h7-8,10H,1-6,9,11H2.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one?
1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one has a molecular weight of 273.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one is sourced from PubChem (CID 167431770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).