N-(1-azabicyclo[2.2.2]octan-3-ylidene)-6-bromo-1-benzofuran-2-carboxamide

C16H15BrN2O2 — CID 146999944

IUPACN-(1-azabicyclo[2.2.2]octan-3-ylidene)-6-bromo-1-benzofuran-2-carboxamide
SMILESO=C(/N=C1\CN2CCC1CC2)c1cc2ccc(Br)cc2o1
InChIInChI=1S/C16H15BrN2O2/c17-12-2-1-11-7-15(21-14(11)8-12)16(20)18-13-9-19-5-3-10(13)4-6-19/h1-2,7-8,10H,3-6,9H2/b18-13+
InChIKeyOLFDIBPNLWPCST-QGOAFFKASA-N
MW347.21 g/mol
LogP3.50
Rot. Bonds1

About N-(1-azabicyclo[2.2.2]octan-3-ylidene)-6-bromo-1-benzofuran-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-ylidene)-6-bromo-1-benzofuran-2-carboxamide (PubChem CID 146999944) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-ylidene)-6-bromo-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-ylidene)-6-bromo-1-benzofuran-2-carboxamide
PubChem CID146999944
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-ylidene)-6-bromo-1-benzofuran-2-carboxamide
SMILESO=C(/N=C1\CN2CCC1CC2)c1cc2ccc(Br)cc2o1
InChIInChI=1S/C16H15BrN2O2/c17-12-2-1-11-7-15(21-14(11)8-12)16(20)18-13-9-19-5-3-10(13)4-6-19/h1-2,7-8,10H,3-6,9H2/b18-13+
InChIKeyOLFDIBPNLWPCST-QGOAFFKASA-N
XLogP3.50
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-ylidene)-6-bromo-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-ylidene)-6-bromo-1-benzofuran-2-carboxamide (CID 146999944) is N-(1-azabicyclo[2.2.2]octan-3-ylidene)-6-bromo-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-ylidene)-6-bromo-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-ylidene)-6-bromo-1-benzofuran-2-carboxamide is O=C(/N=C1\CN2CCC1CC2)c1cc2ccc(Br)cc2o1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-ylidene)-6-bromo-1-benzofuran-2-carboxamide?
The InChIKey is OLFDIBPNLWPCST-QGOAFFKASA-N. The full InChI is InChI=1S/C16H15BrN2O2/c17-12-2-1-11-7-15(21-14(11)8-12)16(20)18-13-9-19-5-3-10(13)4-6-19/h1-2,7-8,10H,3-6,9H2/b18-13+.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-ylidene)-6-bromo-1-benzofuran-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-ylidene)-6-bromo-1-benzofuran-2-carboxamide has a molecular weight of 347.21 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-ylidene)-6-bromo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 146999944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).