2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride

C15H16ClNO3 — CID 171150785

IUPAC2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
SMILESCl.O=C1C(=Cc2ccc3c(c2)OCO3)N2CCC1CC2
InChIInChI=1S/C15H15NO3.ClH/c17-15-11-3-5-16(6-4-11)12(15)7-10-1-2-13-14(8-10)19-9-18-13;/h1-2,7-8,11H,3-6,9H2;1H
InChIKeyFMMCIULUOIQJKY-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.47
Rot. Bonds1

About 2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride

2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride (PubChem CID 171150785) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
PubChem CID171150785
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
SMILESCl.O=C1C(=Cc2ccc3c(c2)OCO3)N2CCC1CC2
InChIInChI=1S/C15H15NO3.ClH/c17-15-11-3-5-16(6-4-11)12(15)7-10-1-2-13-14(8-10)19-9-18-13;/h1-2,7-8,11H,3-6,9H2;1H
InChIKeyFMMCIULUOIQJKY-UHFFFAOYSA-N
XLogP2.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.47
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

(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
CID 154878982
2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 171137617
(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539938
2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 3578005
3,4-dimethoxybenzaldehyde;2-[(3,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 161442493
(2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 146050886
2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 3753225
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150
(2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540113
2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
CID 59971328
2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 86050903
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
CID 6447008

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride (CID 171150785) is 2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride is Cl.O=C1C(=Cc2ccc3c(c2)OCO3)N2CCC1CC2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride?
The InChIKey is FMMCIULUOIQJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3.ClH/c17-15-11-3-5-16(6-4-11)12(15)7-10-1-2-13-14(8-10)19-9-18-13;/h1-2,7-8,11H,3-6,9H2;1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride?
2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride has a molecular weight of 293.75 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride is sourced from PubChem (CID 171150785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).