(1R,5S,7Z)-7-[(3-bromophenyl)methylidene]bicyclo[3.2.0]hept-2-en-6-one

C14H11BrO — CID 25233788

IUPAC(1R,5S,7Z)-7-[(3-bromophenyl)methylidene]bicyclo[3.2.0]hept-2-en-6-one
SMILESO=C1/C(=C\c2cccc(Br)c2)[C@@H]2C=CC[C@H]12
InChIInChI=1S/C14H11BrO/c15-10-4-1-3-9(7-10)8-13-11-5-2-6-12(11)14(13)16/h1-5,7-8,11-12H,6H2/b13-8-/t11-,12+/m1/s1
InChIKeyYETSBPBUUNJFEU-LSOFDGFXSA-N
MW275.14 g/mol
LogP3.61
Rot. Bonds1

About (1R,5S,7Z)-7-[(3-bromophenyl)methylidene]bicyclo[3.2.0]hept-2-en-6-one

(1R,5S,7Z)-7-[(3-bromophenyl)methylidene]bicyclo[3.2.0]hept-2-en-6-one (PubChem CID 25233788) has the molecular formula C14H11BrO and a molecular weight of 275.14 g/mol. Its IUPAC name is (1R,5S,7Z)-7-[(3-bromophenyl)methylidene]bicyclo[3.2.0]hept-2-en-6-one.

Molecular Properties

Compound Name(1R,5S,7Z)-7-[(3-bromophenyl)methylidene]bicyclo[3.2.0]hept-2-en-6-one
PubChem CID25233788
Molecular FormulaC14H11BrO
Molecular Weight275.14 g/mol
Exact Mass274.00
IUPAC Name(1R,5S,7Z)-7-[(3-bromophenyl)methylidene]bicyclo[3.2.0]hept-2-en-6-one
SMILESO=C1/C(=C\c2cccc(Br)c2)[C@@H]2C=CC[C@H]12
InChIInChI=1S/C14H11BrO/c15-10-4-1-3-9(7-10)8-13-11-5-2-6-12(11)14(13)16/h1-5,7-8,11-12H,6H2/b13-8-/t11-,12+/m1/s1
InChIKeyYETSBPBUUNJFEU-LSOFDGFXSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(3-bromophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 703506
(3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one
CID 92857916
(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377507
1-bromo-3-[(Z)-2-(3-bromophenyl)ethenyl]benzene
CID 15605739
1-bromo-3-(cyclohexylidenemethyl)benzene
CID 121281167
3-bromobenzaldehyde;hydrobromide
CID 87841856
(4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one
CID 136894648
1-bromo-3-[(4,4-difluorocyclohexylidene)methyl]benzene
CID 121281160
(4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one
CID 136894603
(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2375285
3-bromobenzaldehyde;ethane
CID 91121301
5-[(3-bromophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4534266

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7Z)-7-[(3-bromophenyl)methylidene]bicyclo[3.2.0]hept-2-en-6-one?
The IUPAC name of (1R,5S,7Z)-7-[(3-bromophenyl)methylidene]bicyclo[3.2.0]hept-2-en-6-one (CID 25233788) is (1R,5S,7Z)-7-[(3-bromophenyl)methylidene]bicyclo[3.2.0]hept-2-en-6-one.
What is the SMILES notation for (1R,5S,7Z)-7-[(3-bromophenyl)methylidene]bicyclo[3.2.0]hept-2-en-6-one?
The canonical SMILES for (1R,5S,7Z)-7-[(3-bromophenyl)methylidene]bicyclo[3.2.0]hept-2-en-6-one is O=C1/C(=C\c2cccc(Br)c2)[C@@H]2C=CC[C@H]12.
What is the InChIKey of (1R,5S,7Z)-7-[(3-bromophenyl)methylidene]bicyclo[3.2.0]hept-2-en-6-one?
The InChIKey is YETSBPBUUNJFEU-LSOFDGFXSA-N. The full InChI is InChI=1S/C14H11BrO/c15-10-4-1-3-9(7-10)8-13-11-5-2-6-12(11)14(13)16/h1-5,7-8,11-12H,6H2/b13-8-/t11-,12+/m1/s1.
What are the key properties of (1R,5S,7Z)-7-[(3-bromophenyl)methylidene]bicyclo[3.2.0]hept-2-en-6-one?
(1R,5S,7Z)-7-[(3-bromophenyl)methylidene]bicyclo[3.2.0]hept-2-en-6-one has a molecular weight of 275.14 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7Z)-7-[(3-bromophenyl)methylidene]bicyclo[3.2.0]hept-2-en-6-one is sourced from PubChem (CID 25233788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).