(2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone

C12H14Br2N2O2S — CID 107962416

IUPAC(2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
SMILESCCC1CN(C(=O)c2cc(Br)sc2Br)CC/C1=N\O
InChIInChI=1S/C12H14Br2N2O2S/c1-2-7-6-16(4-3-9(7)15-18)12(17)8-5-10(13)19-11(8)14/h5,7,18H,2-4,6H2,1H3/b15-9+
InChIKeyKXOBSJGKMBPUFX-OQLLNIDSSA-N
MW410.13 g/mol
LogP3.98
Rot. Bonds2

About (2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone

(2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone (PubChem CID 107962416) has the molecular formula C12H14Br2N2O2S and a molecular weight of 410.13 g/mol. Its IUPAC name is (2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
PubChem CID107962416
Molecular FormulaC12H14Br2N2O2S
Molecular Weight410.13 g/mol
Exact Mass407.91
IUPAC Name(2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
SMILESCCC1CN(C(=O)c2cc(Br)sc2Br)CC/C1=N\O
InChIInChI=1S/C12H14Br2N2O2S/c1-2-7-6-16(4-3-9(7)15-18)12(17)8-5-10(13)19-11(8)14/h5,7,18H,2-4,6H2,1H3/b15-9+
InChIKeyKXOBSJGKMBPUFX-OQLLNIDSSA-N
XLogP3.98
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.13
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 107972408
(4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 114509319
(2,4-dichlorophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 114509238
(5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 114509384
[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-pyridin-4-ylmethanone
CID 114509248
(3,4-dimethylphenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 114509270
(5-chlorofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 106687404
3-ethyl-4-hydroxyimino-N-propylpiperidine-1-carboxamide
CID 104931324
2-(4-bromophenyl)-1-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]ethanone
CID 114509312
[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone
CID 114509311
(2,5-dibromothiophen-3-yl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 103878368
(2,5-dibromothiophen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103745564

Frequently Asked Questions

What is the IUPAC name of (2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone?
The IUPAC name of (2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone (CID 107962416) is (2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone.
What is the SMILES notation for (2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone?
The canonical SMILES for (2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone is CCC1CN(C(=O)c2cc(Br)sc2Br)CC/C1=N\O.
What is the InChIKey of (2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone?
The InChIKey is KXOBSJGKMBPUFX-OQLLNIDSSA-N. The full InChI is InChI=1S/C12H14Br2N2O2S/c1-2-7-6-16(4-3-9(7)15-18)12(17)8-5-10(13)19-11(8)14/h5,7,18H,2-4,6H2,1H3/b15-9+.
What are the key properties of (2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone?
(2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone has a molecular weight of 410.13 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone is sourced from PubChem (CID 107962416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).