(1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one

C9H12Cl2O — CID 131863097

IUPAC(1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one
SMILESO=C1CCCCC[C@H]2[C@@H]1C2(Cl)Cl
InChIInChI=1S/C9H12Cl2O/c10-9(11)6-4-2-1-3-5-7(12)8(6)9/h6,8H,1-5H2/t6-,8-/m0/s1
InChIKeySDEWCTSAUHBHFJ-XPUUQOCRSA-N
MW207.10 g/mol
LogP2.94
Rot. Bonds

About (1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one

(1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one (PubChem CID 131863097) has the molecular formula C9H12Cl2O and a molecular weight of 207.10 g/mol. Its IUPAC name is (1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one.

Molecular Properties

Compound Name(1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one
PubChem CID131863097
Molecular FormulaC9H12Cl2O
Molecular Weight207.10 g/mol
Exact Mass206.03
IUPAC Name(1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one
SMILESO=C1CCCCC[C@H]2[C@@H]1C2(Cl)Cl
InChIInChI=1S/C9H12Cl2O/c10-9(11)6-4-2-1-3-5-7(12)8(6)9/h6,8H,1-5H2/t6-,8-/m0/s1
InChIKeySDEWCTSAUHBHFJ-XPUUQOCRSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.10
LogP ≤ 52.94
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

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CID 13122871
(1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 100979863
10,10-dimethylbicyclo[7.2.0]undecan-2-one
CID 91392358
2-acetylcyclododecan-1-one
CID 4255606
(1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one
CID 131865785
(1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one
CID 124748765
2-bromocycloheptan-1-one
CID 544279
(1R,2R,9S,10S)-tricyclo[8.6.0.02,9]hexadecane-3,16-dione
CID 102059008
2-hydroxycycloundecan-1-one
CID 12608300
2-hydroxycyclotetracosan-1-one
CID 13429421
[1-[(1S)-2-oxocyclohexyl]cyclohexyl]azanium
CID 6945981
2-(1-aminocyclohexyl)cyclohexan-1-one
CID 2771860

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one?
The IUPAC name of (1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one (CID 131863097) is (1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one.
What is the SMILES notation for (1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one?
The canonical SMILES for (1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one is O=C1CCCCC[C@H]2[C@@H]1C2(Cl)Cl.
What is the InChIKey of (1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one?
The InChIKey is SDEWCTSAUHBHFJ-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H12Cl2O/c10-9(11)6-4-2-1-3-5-7(12)8(6)9/h6,8H,1-5H2/t6-,8-/m0/s1.
What are the key properties of (1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one?
(1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one has a molecular weight of 207.10 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one is sourced from PubChem (CID 131863097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).