1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one

C9H14BrNO — CID 107905003

IUPAC1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one
SMILESCC(Br)C(=O)N1CC2CCC1C2
InChIInChI=1S/C9H14BrNO/c1-6(10)9(12)11-5-7-2-3-8(11)4-7/h6-8H,2-5H2,1H3
InChIKeyWOUSSTQMNVBKTJ-UHFFFAOYSA-N
MW232.12 g/mol
LogP1.78
Rot. Bonds1

About 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one

1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one (PubChem CID 107905003) has the molecular formula C9H14BrNO and a molecular weight of 232.12 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one.

Molecular Properties

Compound Name1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one
PubChem CID107905003
Molecular FormulaC9H14BrNO
Molecular Weight232.12 g/mol
Exact Mass231.03
IUPAC Name1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one
SMILESCC(Br)C(=O)N1CC2CCC1C2
InChIInChI=1S/C9H14BrNO/c1-6(10)9(12)11-5-7-2-3-8(11)4-7/h6-8H,2-5H2,1H3
InChIKeyWOUSSTQMNVBKTJ-UHFFFAOYSA-N
XLogP1.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylbutan-1-one
CID 79012311
1-(2-azabicyclo[2.2.1]heptan-2-yl)-2,2-difluoroethanone
CID 103515712
(2R)-2-amino-1-(2-azabicyclo[2.2.1]heptan-2-yl)-3,3-dimethylbutan-1-one
CID 103929735
propan-2-yl 2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 116654809
1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methylpropan-1-one
CID 126972983
1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-hydroxypentan-1-one
CID 79191629
2-amino-1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-methoxybutan-1-one
CID 62476618
(2R)-1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-bromopropan-1-one
CID 124677062
3-amino-1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methyl-3-phenylpropan-1-one
CID 80552145
2-azabicyclo[2.2.1]heptan-2-yl-(1-methylcyclopropyl)methanone
CID 130635119
2-azabicyclo[2.2.1]heptan-2-yl-(1-propan-2-ylpiperidin-4-yl)methanone
CID 89459187
2-amino-1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-phenylethanone
CID 54980977

Frequently Asked Questions

What is the IUPAC name of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one?
The IUPAC name of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one (CID 107905003) is 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one.
What is the SMILES notation for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one?
The canonical SMILES for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one is CC(Br)C(=O)N1CC2CCC1C2.
What is the InChIKey of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one?
The InChIKey is WOUSSTQMNVBKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO/c1-6(10)9(12)11-5-7-2-3-8(11)4-7/h6-8H,2-5H2,1H3.
What are the key properties of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one?
1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one has a molecular weight of 232.12 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-bromopropan-1-one is sourced from PubChem (CID 107905003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).