methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate

C9H13ClO3 — CID 174604024

IUPACmethyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(C(C)Cl)CCCC1=O
InChIInChI=1S/C9H13ClO3/c1-6(10)9(8(12)13-2)5-3-4-7(9)11/h6H,3-5H2,1-2H3
InChIKeyQPOSLQTZIBRTLV-UHFFFAOYSA-N
MW204.65 g/mol
LogP1.53
Rot. Bonds2

About methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate

methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate (PubChem CID 174604024) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate
PubChem CID174604024
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Namemethyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(C(C)Cl)CCCC1=O
InChIInChI=1S/C9H13ClO3/c1-6(10)9(8(12)13-2)5-3-4-7(9)11/h6H,3-5H2,1-2H3
InChIKeyQPOSLQTZIBRTLV-UHFFFAOYSA-N
XLogP1.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate (CID 174604024) is methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate is COC(=O)C1(C(C)Cl)CCCC1=O.
What is the InChIKey of methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is QPOSLQTZIBRTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-6(10)9(8(12)13-2)5-3-4-7(9)11/h6H,3-5H2,1-2H3.
What are the key properties of methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate?
methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 204.65 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 174604024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).