N-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide

C17H21ClN2O3 — CID 88626010

IUPACN-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide
SMILESCC1Cc2cc(Cl)cc(C(=O)[NH+]([O-])C3CN4CCC3CC4)c2O1
InChIInChI=1S/C17H21ClN2O3/c1-10-6-12-7-13(18)8-14(16(12)23-10)17(21)20(22)15-9-19-4-2-11(15)3-5-19/h7-8,10-11,15,20H,2-6,9H2,1H3
InChIKeyDNIBLZCXZYOFFJ-UHFFFAOYSA-N
MW336.82 g/mol
LogP1.28
Rot. Bonds2

About N-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide

N-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide (PubChem CID 88626010) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is N-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide.

Molecular Properties

Compound NameN-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide
PubChem CID88626010
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC NameN-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide
SMILESCC1Cc2cc(Cl)cc(C(=O)[NH+]([O-])C3CN4CCC3CC4)c2O1
InChIInChI=1S/C17H21ClN2O3/c1-10-6-12-7-13(18)8-14(16(12)23-10)17(21)20(22)15-9-19-4-2-11(15)3-5-19/h7-8,10-11,15,20H,2-6,9H2,1H3
InChIKeyDNIBLZCXZYOFFJ-UHFFFAOYSA-N
XLogP1.28
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide?
The IUPAC name of N-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide (CID 88626010) is N-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide.
What is the SMILES notation for N-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide?
The canonical SMILES for N-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide is CC1Cc2cc(Cl)cc(C(=O)[NH+]([O-])C3CN4CCC3CC4)c2O1.
What is the InChIKey of N-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide?
The InChIKey is DNIBLZCXZYOFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-10-6-12-7-13(18)8-14(16(12)23-10)17(21)20(22)15-9-19-4-2-11(15)3-5-19/h7-8,10-11,15,20H,2-6,9H2,1H3.
What are the key properties of N-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide?
N-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide has a molecular weight of 336.82 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide is sourced from PubChem (CID 88626010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).