1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one

C12H20BrNO — CID 114328811

IUPAC1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one
SMILESCC(C)(Br)C(=O)N1CCCC2CCCC21
InChIInChI=1S/C12H20BrNO/c1-12(2,13)11(15)14-8-4-6-9-5-3-7-10(9)14/h9-10H,3-8H2,1-2H3
InChIKeyMKKZLXVHLMJCPN-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.95
Rot. Bonds1

About 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one

1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one (PubChem CID 114328811) has the molecular formula C12H20BrNO and a molecular weight of 274.20 g/mol. Its IUPAC name is 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one
PubChem CID114328811
Molecular FormulaC12H20BrNO
Molecular Weight274.20 g/mol
Exact Mass273.07
IUPAC Name1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one
SMILESCC(C)(Br)C(=O)N1CCCC2CCCC21
InChIInChI=1S/C12H20BrNO/c1-12(2,13)11(15)14-8-4-6-9-5-3-7-10(9)14/h9-10H,3-8H2,1-2H3
InChIKeyMKKZLXVHLMJCPN-UHFFFAOYSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-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

1-(2-cyclohexylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 64593206
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 102726312
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylbutan-1-one
CID 79810919
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 102725644
N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 115695145
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 107216575
2-bromo-2-methyl-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82110102
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-2-methylpropanoic acid
CID 65320041
[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methanone
CID 97349266
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide
CID 102726414

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one?
The IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one (CID 114328811) is 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one.
What is the SMILES notation for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one?
The canonical SMILES for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one is CC(C)(Br)C(=O)N1CCCC2CCCC21.
What is the InChIKey of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one?
The InChIKey is MKKZLXVHLMJCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO/c1-12(2,13)11(15)14-8-4-6-9-5-3-7-10(9)14/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one?
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one has a molecular weight of 274.20 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromo-2-methylpropan-1-one is sourced from PubChem (CID 114328811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).