bromocyclopentane;3-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one;iron

C19H15BrFeO-6 — CID 173240682

IUPACbromocyclopentane;3-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one;iron
SMILESBr[c-]1[cH-][cH-][cH-][cH-]1.O=C(C=C[c-]1cccc1)c1ccccc1.[Fe]
InChIInChI=1S/C14H11O.C5H4Br.Fe/c15-14(13-8-2-1-3-9-13)11-10-12-6-4-5-7-12;6-5-3-1-2-4-5;/h1-11H;1-4H;/q-1;-5;
InChIKeyXNFAMFKOTREGST-UHFFFAOYSA-N
MW395.08 g/mol
LogP5.47
Rot. Bonds3

About bromocyclopentane;3-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one;iron

bromocyclopentane;3-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one;iron (PubChem CID 173240682) has the molecular formula C19H15BrFeO-6 and a molecular weight of 395.08 g/mol. Its IUPAC name is bromocyclopentane;3-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one;iron.

Molecular Properties

Compound Namebromocyclopentane;3-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one;iron
PubChem CID173240682
Molecular FormulaC19H15BrFeO-6
Molecular Weight395.08 g/mol
Exact Mass393.97
IUPAC Namebromocyclopentane;3-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one;iron
SMILESBr[c-]1[cH-][cH-][cH-][cH-]1.O=C(C=C[c-]1cccc1)c1ccccc1.[Fe]
InChIInChI=1S/C14H11O.C5H4Br.Fe/c15-14(13-8-2-1-3-9-13)11-10-12-6-4-5-7-12;6-5-3-1-2-4-5;/h1-11H;1-4H;/q-1;-5;
InChIKeyXNFAMFKOTREGST-UHFFFAOYSA-N
XLogP5.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.08
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
1-phenylhexa-2,4-dien-1-one
CID 57351073
(Z)-1-phenyl-3-(N-phenylanilino)prop-2-en-1-one
CID 54601920
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140
(2E,4E,5Z)-4-ethylidene-1-phenylhepta-2,5-dien-1-one
CID 143297607
dihydroxy(oxo)phosphanium;(E)-1,3-diphenylprop-2-en-1-one
CID 174799278
(2E)-1-phenylhepta-2,6-dien-1-one
CID 12950359
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(Z)-1-phenylpent-2-en-1-one
CID 91998885
3-(2,3-dihydroxyphenyl)-1-phenylprop-2-en-1-one;hydrochloride
CID 69039311
phenacylidenetungsten
CID 139264471

Frequently Asked Questions

What is the IUPAC name of bromocyclopentane;3-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one;iron?
The IUPAC name of bromocyclopentane;3-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one;iron (CID 173240682) is bromocyclopentane;3-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one;iron.
What is the SMILES notation for bromocyclopentane;3-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one;iron?
The canonical SMILES for bromocyclopentane;3-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one;iron is Br[c-]1[cH-][cH-][cH-][cH-]1.O=C(C=C[c-]1cccc1)c1ccccc1.[Fe].
What is the InChIKey of bromocyclopentane;3-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one;iron?
The InChIKey is XNFAMFKOTREGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11O.C5H4Br.Fe/c15-14(13-8-2-1-3-9-13)11-10-12-6-4-5-7-12;6-5-3-1-2-4-5;/h1-11H;1-4H;/q-1;-5;.
What are the key properties of bromocyclopentane;3-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one;iron?
bromocyclopentane;3-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one;iron has a molecular weight of 395.08 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromocyclopentane;3-cyclopenta-2,4-dien-1-yl-1-phenylprop-2-en-1-one;iron is sourced from PubChem (CID 173240682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).