(1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one

C7H7ClO — CID 12951165

IUPAC(1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one
SMILESO=C1[C@@H](Cl)[C@@H]2C=CC[C@H]12
InChIInChI=1S/C7H7ClO/c8-6-4-2-1-3-5(4)7(6)9/h1-2,4-6H,3H2/t4-,5+,6+/m1/s1
InChIKeyTXTJXMFCYYBLNX-SRQIZXRXSA-N
MW142.59 g/mol
LogP1.37
Rot. Bonds

About (1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one

(1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one (PubChem CID 12951165) has the molecular formula C7H7ClO and a molecular weight of 142.59 g/mol. Its IUPAC name is (1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one.

Molecular Properties

Compound Name(1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one
PubChem CID12951165
Molecular FormulaC7H7ClO
Molecular Weight142.59 g/mol
Exact Mass142.02
IUPAC Name(1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one
SMILESO=C1[C@@H](Cl)[C@@H]2C=CC[C@H]12
InChIInChI=1S/C7H7ClO/c8-6-4-2-1-3-5(4)7(6)9/h1-2,4-6H,3H2/t4-,5+,6+/m1/s1
InChIKeyTXTJXMFCYYBLNX-SRQIZXRXSA-N
XLogP1.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.59
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(7R)-7-methylbicyclo[3.2.0]hept-2-en-6-one
CID 142417985
(1S,7S)-tricyclo[5.2.1.02,6]deca-3,8-dien-10-one
CID 102033792
(2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one
CID 22489717
(1R,3aR,6aS)-1-(hydroxymethyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one
CID 101403884
(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
CID 102109216
7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-sulfonyl chloride
CID 71331780
1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione
CID 130028036
3,3a,4,8,8a,8b-hexahydrocyclopenta[b]indole
CID 173177075
(3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione
CID 92976092
2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione
CID 4519986
(1R,4R)-bicyclo[2.2.1]hept-2-en-7-one
CID 50919073
10-chlorobicyclo[6.2.0]decan-9-one
CID 566640

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one?
The IUPAC name of (1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one (CID 12951165) is (1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one.
What is the SMILES notation for (1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one?
The canonical SMILES for (1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one is O=C1[C@@H](Cl)[C@@H]2C=CC[C@H]12.
What is the InChIKey of (1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one?
The InChIKey is TXTJXMFCYYBLNX-SRQIZXRXSA-N. The full InChI is InChI=1S/C7H7ClO/c8-6-4-2-1-3-5(4)7(6)9/h1-2,4-6H,3H2/t4-,5+,6+/m1/s1.
What are the key properties of (1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one?
(1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one has a molecular weight of 142.59 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7S)-7-chlorobicyclo[3.2.0]hept-2-en-6-one is sourced from PubChem (CID 12951165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).