[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C16H16Cl2O3 — CID 55319272

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCC(=O)c2ccc3c(c2)CCC3)CC1(Cl)Cl
InChIInChI=1S/C16H16Cl2O3/c1-15(9-16(15,17)18)14(20)21-8-13(19)12-6-5-10-3-2-4-11(10)7-12/h5-7H,2-4,8-9H2,1H3
InChIKeyZYDWXAILZKJGBN-UHFFFAOYSA-N
MW327.21 g/mol
LogP3.49
Rot. Bonds4

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 55319272) has the molecular formula C16H16Cl2O3 and a molecular weight of 327.21 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID55319272
Molecular FormulaC16H16Cl2O3
Molecular Weight327.21 g/mol
Exact Mass326.05
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OCC(=O)c2ccc3c(c2)CCC3)CC1(Cl)Cl
InChIInChI=1S/C16H16Cl2O3/c1-15(9-16(15,17)18)14(20)21-8-13(19)12-6-5-10-3-2-4-11(10)7-12/h5-7H,2-4,8-9H2,1H3
InChIKeyZYDWXAILZKJGBN-UHFFFAOYSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2349048
(2-naphthalen-2-yl-2-oxoethyl) 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 17464453
[2-(4-methoxyphenyl)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2379090
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843933
1-(2,3-dihydro-1H-inden-5-yl)-2-propan-2-yloxyethanone
CID 43798834
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 7478089
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146473
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017408
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695233
2-butoxy-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 43801226
2-(2,6-dichlorophenoxy)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 63567111
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate
CID 7587823

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 55319272) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC1(C(=O)OCC(=O)c2ccc3c(c2)CCC3)CC1(Cl)Cl.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is ZYDWXAILZKJGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O3/c1-15(9-16(15,17)18)14(20)21-8-13(19)12-6-5-10-3-2-4-11(10)7-12/h5-7H,2-4,8-9H2,1H3.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 327.21 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 55319272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).