ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate

C11H14BrNO2 — CID 135395015

IUPACethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
SMILESCCOC(=O)C1=C2CCCC2=CNC1Br
InChIInChI=1S/C11H14BrNO2/c1-2-15-11(14)9-8-5-3-4-7(8)6-13-10(9)12/h6,10,13H,2-5H2,1H3
InChIKeyITLLQEZQUWYNHC-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.24
Rot. Bonds2

About ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate

ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate (PubChem CID 135395015) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
PubChem CID135395015
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Nameethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
SMILESCCOC(=O)C1=C2CCCC2=CNC1Br
InChIInChI=1S/C11H14BrNO2/c1-2-15-11(14)9-8-5-3-4-7(8)6-13-10(9)12/h6,10,13H,2-5H2,1H3
InChIKeyITLLQEZQUWYNHC-UHFFFAOYSA-N
XLogP2.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate 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

3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
CID 135394785
ethyl (2Z)-2-bromo-2-(3-bromopyrrolidin-2-ylidene)acetate
CID 101382181
ethyl (3S)-3-aminocyclohexene-1-carboxylate
CID 153367681
ethyl 6-ethyl-2-hydroxycyclohexene-1-carboxylate
CID 54719584
ethyl (3aR,4S)-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalene-4-carboxylate
CID 102301673
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
ethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate
CID 46854280
ethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate
CID 143033910
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
ethyl 2-cyclobutylbenzoate
CID 106942755
ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate
CID 59576360
ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate
CID 143033870

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
The IUPAC name of ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate (CID 135395015) is ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate is CCOC(=O)C1=C2CCCC2=CNC1Br.
What is the InChIKey of ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
The InChIKey is ITLLQEZQUWYNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-2-15-11(14)9-8-5-3-4-7(8)6-13-10(9)12/h6,10,13H,2-5H2,1H3.
What are the key properties of ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate has a molecular weight of 272.14 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate is sourced from PubChem (CID 135395015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).