methyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate

C12H13ClO2 — CID 144594436

IUPACmethyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate
SMILESCOC(=O)C1CC(Cl)c2c(C)cccc21
InChIInChI=1S/C12H13ClO2/c1-7-4-3-5-8-9(12(14)15-2)6-10(13)11(7)8/h3-5,9-10H,6H2,1-2H3
InChIKeyKWBDGMDMEGVKIW-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.94
Rot. Bonds1

About methyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate

methyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate (PubChem CID 144594436) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is methyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate
PubChem CID144594436
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Namemethyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate
SMILESCOC(=O)C1CC(Cl)c2c(C)cccc21
InChIInChI=1S/C12H13ClO2/c1-7-4-3-5-8-9(12(14)15-2)6-10(13)11(7)8/h3-5,9-10H,6H2,1-2H3
InChIKeyKWBDGMDMEGVKIW-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-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 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate?
The IUPAC name of methyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate (CID 144594436) is methyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate.
What is the SMILES notation for methyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate?
The canonical SMILES for methyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate is COC(=O)C1CC(Cl)c2c(C)cccc21.
What is the InChIKey of methyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate?
The InChIKey is KWBDGMDMEGVKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-7-4-3-5-8-9(12(14)15-2)6-10(13)11(7)8/h3-5,9-10H,6H2,1-2H3.
What are the key properties of methyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate?
methyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate has a molecular weight of 224.69 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate is sourced from PubChem (CID 144594436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).