(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one

C16H17NO3 — CID 154878982

IUPAC(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCCO3)N2CCC1CC2
InChIInChI=1S/C16H17NO3/c18-16-12-3-5-17(6-4-12)13(16)9-11-1-2-14-15(10-11)20-8-7-19-14/h1-2,9-10,12H,3-8H2/b13-9-
InChIKeyNURZLEFJWMHFIY-LCYFTJDESA-N
MW271.32 g/mol
LogP2.09
Rot. Bonds1

About (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one

(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 154878982) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID154878982
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCCO3)N2CCC1CC2
InChIInChI=1S/C16H17NO3/c18-16-12-3-5-17(6-4-12)13(16)9-11-1-2-14-15(10-11)20-8-7-19-14/h1-2,9-10,12H,3-8H2/b13-9-
InChIKeyNURZLEFJWMHFIY-LCYFTJDESA-N
XLogP2.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 171150785
2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 171137617
2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 3578005
(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540377
3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 161442493
(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110535843
(2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 146050886
2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 86050903
(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxocyclohexane-1-carboxylic acid
CID 167777556
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 2337495
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)imidazolidine-2,4-dione
CID 4298348
(2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
CID 695478

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one (CID 154878982) is (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one is O=C1/C(=C/c2ccc3c(c2)OCCO3)N2CCC1CC2.
What is the InChIKey of (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is NURZLEFJWMHFIY-LCYFTJDESA-N. The full InChI is InChI=1S/C16H17NO3/c18-16-12-3-5-17(6-4-12)13(16)9-11-1-2-14-15(10-11)20-8-7-19-14/h1-2,9-10,12H,3-8H2/b13-9-.
What are the key properties of (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 271.32 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 154878982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).