3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone

C14H19BrN2O — CID 114196492

IUPAC3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone
SMILESCn1cc(Br)cc1C(=O)N1CC2CCCC(C2)C1
InChIInChI=1S/C14H19BrN2O/c1-16-9-12(15)6-13(16)14(18)17-7-10-3-2-4-11(5-10)8-17/h6,9-11H,2-5,7-8H2,1H3
InChIKeyVUQJSGGPLWJQOT-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.05
Rot. Bonds1

About 3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone

3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone (PubChem CID 114196492) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone
PubChem CID114196492
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone
SMILESCn1cc(Br)cc1C(=O)N1CC2CCCC(C2)C1
InChIInChI=1S/C14H19BrN2O/c1-16-9-12(15)6-13(16)14(18)17-7-10-3-2-4-11(5-10)8-17/h6,9-11H,2-5,7-8H2,1H3
InChIKeyVUQJSGGPLWJQOT-UHFFFAOYSA-N
XLogP3.05
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone?
The IUPAC name of 3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone (CID 114196492) is 3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for 3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone?
The canonical SMILES for 3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone is Cn1cc(Br)cc1C(=O)N1CC2CCCC(C2)C1.
What is the InChIKey of 3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone?
The InChIKey is VUQJSGGPLWJQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-16-9-12(15)6-13(16)14(18)17-7-10-3-2-4-11(5-10)8-17/h6,9-11H,2-5,7-8H2,1H3.
What are the key properties of 3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone?
3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone has a molecular weight of 311.22 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 114196492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).