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

C10H12BrNO2 — CID 135396128

IUPACmethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
SMILESCOC(=O)C1=C2CCCC2=CNC1Br
InChIInChI=1S/C10H12BrNO2/c1-14-10(13)8-7-4-2-3-6(7)5-12-9(8)11/h5,9,12H,2-4H2,1H3
InChIKeyNSYCGWOBDCVIAA-UHFFFAOYSA-N
MW258.11 g/mol
LogP1.85
Rot. Bonds1

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

methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate (PubChem CID 135396128) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
PubChem CID135396128
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Namemethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
SMILESCOC(=O)C1=C2CCCC2=CNC1Br
InChIInChI=1S/C10H12BrNO2/c1-14-10(13)8-7-4-2-3-6(7)5-12-9(8)11/h5,9,12H,2-4H2,1H3
InChIKeyNSYCGWOBDCVIAA-UHFFFAOYSA-N
XLogP1.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 51.85
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 methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 3-Hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
CID 131531096
Methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135394068
Isopropyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135394752
Ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395015
tert-Butyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395435
Methyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395996
Ethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135397324
3-Bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid
CID 137347384

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
The IUPAC name of methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate (CID 135396128) is methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate is COC(=O)C1=C2CCCC2=CNC1Br.
What is the InChIKey of methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
The InChIKey is NSYCGWOBDCVIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-14-10(13)8-7-4-2-3-6(7)5-12-9(8)11/h5,9,12H,2-4H2,1H3.
What are the key properties of methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate has a molecular weight of 258.11 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate is sourced from PubChem (CID 135396128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).