2,2-dichloro-1-ethyl-3,5,6,7-tetrahydro-1H-inden-4-one

C11H14Cl2O — CID 163977998

IUPAC2,2-dichloro-1-ethyl-3,5,6,7-tetrahydro-1H-inden-4-one
SMILESCCC1C2=C(CC1(Cl)Cl)C(=O)CCC2
InChIInChI=1S/C11H14Cl2O/c1-2-9-7-4-3-5-10(14)8(7)6-11(9,12)13/h9H,2-6H2,1H3
InChIKeySVVWNIPSZPFXQM-UHFFFAOYSA-N
MW233.14 g/mol
LogP3.64
Rot. Bonds1

About 2,2-dichloro-1-ethyl-3,5,6,7-tetrahydro-1H-inden-4-one

2,2-dichloro-1-ethyl-3,5,6,7-tetrahydro-1H-inden-4-one (PubChem CID 163977998) has the molecular formula C11H14Cl2O and a molecular weight of 233.14 g/mol. Its IUPAC name is 2,2-dichloro-1-ethyl-3,5,6,7-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name2,2-dichloro-1-ethyl-3,5,6,7-tetrahydro-1H-inden-4-one
PubChem CID163977998
Molecular FormulaC11H14Cl2O
Molecular Weight233.14 g/mol
Exact Mass232.04
IUPAC Name2,2-dichloro-1-ethyl-3,5,6,7-tetrahydro-1H-inden-4-one
SMILESCCC1C2=C(CC1(Cl)Cl)C(=O)CCC2
InChIInChI=1S/C11H14Cl2O/c1-2-9-7-4-3-5-10(14)8(7)6-11(9,12)13/h9H,2-6H2,1H3
InChIKeySVVWNIPSZPFXQM-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-ethyl-3,5,6,7-tetrahydro-1H-inden-4-one?
The IUPAC name of 2,2-dichloro-1-ethyl-3,5,6,7-tetrahydro-1H-inden-4-one (CID 163977998) is 2,2-dichloro-1-ethyl-3,5,6,7-tetrahydro-1H-inden-4-one.
What is the SMILES notation for 2,2-dichloro-1-ethyl-3,5,6,7-tetrahydro-1H-inden-4-one?
The canonical SMILES for 2,2-dichloro-1-ethyl-3,5,6,7-tetrahydro-1H-inden-4-one is CCC1C2=C(CC1(Cl)Cl)C(=O)CCC2.
What is the InChIKey of 2,2-dichloro-1-ethyl-3,5,6,7-tetrahydro-1H-inden-4-one?
The InChIKey is SVVWNIPSZPFXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O/c1-2-9-7-4-3-5-10(14)8(7)6-11(9,12)13/h9H,2-6H2,1H3.
What are the key properties of 2,2-dichloro-1-ethyl-3,5,6,7-tetrahydro-1H-inden-4-one?
2,2-dichloro-1-ethyl-3,5,6,7-tetrahydro-1H-inden-4-one has a molecular weight of 233.14 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-ethyl-3,5,6,7-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 163977998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).