2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one

C11H8Cl2O — CID 2776683

IUPAC2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one
SMILESO=C1C2Cc3ccccc3C2C1(Cl)Cl
InChIInChI=1S/C11H8Cl2O/c12-11(13)9-7-4-2-1-3-6(7)5-8(9)10(11)14/h1-4,8-9H,5H2
InChIKeyKAGZBEUEDMPZCQ-UHFFFAOYSA-N
MW227.09 g/mol
LogP2.70
Rot. Bonds

About 2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one

2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one (PubChem CID 2776683) has the molecular formula C11H8Cl2O and a molecular weight of 227.09 g/mol. Its IUPAC name is 2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one.

Molecular Properties

Compound Name2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one
PubChem CID2776683
Molecular FormulaC11H8Cl2O
Molecular Weight227.09 g/mol
Exact Mass226.00
IUPAC Name2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one
SMILESO=C1C2Cc3ccccc3C2C1(Cl)Cl
InChIInChI=1S/C11H8Cl2O/c12-11(13)9-7-4-2-1-3-6(7)5-8(9)10(11)14/h1-4,8-9H,5H2
InChIKeyKAGZBEUEDMPZCQ-UHFFFAOYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.09
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3a,4,8b-tetrahydroindeno[2,1-b]furan-2-one;1,1-dichloro-4,8b-dihydro-3aH-indeno[2,1-b]furan-2-one
CID 158589230
1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one
CID 167682357
(4aR,9bR)-2-methyl-3,4a,5,9b-tetrahydroindeno[1,2-d]pyrimidin-4-one
CID 90089768
(1R,2R)-1,2-dichloro-2-methyl-1,3-dihydroindene
CID 146168714
2-[2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f]isoindol-2-yl)phenyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
CID 118651397
(2aS,7bS)-1-(hydroxymethyl)-3,7b-dihydro-2aH-indeno[1,2-b]azet-2-one
CID 11159789
(2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one
CID 10491999
1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
CID 19347400
bicyclo[4.2.0]octa-1,3,5-trien-7-amine;pyrrole-2,5-dione
CID 159649198
(1S,2S)-2-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 15696258
(1R,2S)-2-phenyl-2,3-dihydro-1H-inden-1-ol
CID 129386741
1-methyl-7,7a-dihydro-2aH-cyclobuta[a]indene
CID 134992429

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one?
The IUPAC name of 2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one (CID 2776683) is 2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one.
What is the SMILES notation for 2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one?
The canonical SMILES for 2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one is O=C1C2Cc3ccccc3C2C1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one?
The InChIKey is KAGZBEUEDMPZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2O/c12-11(13)9-7-4-2-1-3-6(7)5-8(9)10(11)14/h1-4,8-9H,5H2.
What are the key properties of 2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one?
2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one has a molecular weight of 227.09 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one is sourced from PubChem (CID 2776683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).