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

C10H12ClNO2 — CID 135395996

IUPACmethyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
SMILESCOC(=O)C1=C2CCCC2=CNC1Cl
InChIInChI=1S/C10H12ClNO2/c1-14-10(13)8-7-4-2-3-6(7)5-12-9(8)11/h5,9,12H,2-4H2,1H3
InChIKeySVLFYFBNXZHIHK-UHFFFAOYSA-N
MW213.66 g/mol
LogP1.69
Rot. Bonds1

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

methyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate (PubChem CID 135395996) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is methyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
PubChem CID135395996
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Namemethyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
SMILESCOC(=O)C1=C2CCCC2=CNC1Cl
InChIInChI=1S/C10H12ClNO2/c1-14-10(13)8-7-4-2-3-6(7)5-12-9(8)11/h5,9,12H,2-4H2,1H3
InChIKeySVLFYFBNXZHIHK-UHFFFAOYSA-N
XLogP1.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 51.69
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-chloro-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

Ethyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135394173
Methyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135394739
tert-Butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395862
Methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135396128
Isopropyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135396982
Ethyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135397347
3-Chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylic acid
CID 135397392

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
The IUPAC name of methyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate (CID 135395996) is methyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate is COC(=O)C1=C2CCCC2=CNC1Cl.
What is the InChIKey of methyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
The InChIKey is SVLFYFBNXZHIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/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-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate?
methyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate has a molecular weight of 213.66 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate is sourced from PubChem (CID 135395996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).