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

C14H16Br2N2O2 — CID 107972408

IUPAC(3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
SMILESCCC1CN(C(=O)c2cc(Br)cc(Br)c2)CC/C1=N\O
InChIInChI=1S/C14H16Br2N2O2/c1-2-9-8-18(4-3-13(9)17-20)14(19)10-5-11(15)7-12(16)6-10/h5-7,9,20H,2-4,8H2,1H3/b17-13+
InChIKeyWQMLSAJAGQCJQF-GHRIWEEISA-N
MW404.10 g/mol
LogP3.91
Rot. Bonds2

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

(3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone (PubChem CID 107972408) has the molecular formula C14H16Br2N2O2 and a molecular weight of 404.10 g/mol. Its IUPAC name is (3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
PubChem CID107972408
Molecular FormulaC14H16Br2N2O2
Molecular Weight404.10 g/mol
Exact Mass401.96
IUPAC Name(3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
SMILESCCC1CN(C(=O)c2cc(Br)cc(Br)c2)CC/C1=N\O
InChIInChI=1S/C14H16Br2N2O2/c1-2-9-8-18(4-3-13(9)17-20)14(19)10-5-11(15)7-12(16)6-10/h5-7,9,20H,2-4,8H2,1H3/b17-13+
InChIKeyWQMLSAJAGQCJQF-GHRIWEEISA-N
XLogP3.91
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.10
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 114509319
(2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 107962416
[(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-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 114509384
2-(4-bromophenyl)-1-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]ethanone
CID 114509312
(5-chlorofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 106687404
[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-(4-nitrophenyl)methanone
CID 114509311
(2,4-dichlorophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 114509238
3-ethyl-4-hydroxyimino-N-propylpiperidine-1-carboxamide
CID 104931324
N,3-diethyl-4-hydroxyimino-N-methylpiperidine-1-carboxamide
CID 104931321
2,3-dihydro-1H-inden-2-yl-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 106892974

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone?
The IUPAC name of (3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone (CID 107972408) is (3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone.
What is the SMILES notation for (3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone?
The canonical SMILES for (3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone is CCC1CN(C(=O)c2cc(Br)cc(Br)c2)CC/C1=N\O.
What is the InChIKey of (3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone?
The InChIKey is WQMLSAJAGQCJQF-GHRIWEEISA-N. The full InChI is InChI=1S/C14H16Br2N2O2/c1-2-9-8-18(4-3-13(9)17-20)14(19)10-5-11(15)7-12(16)6-10/h5-7,9,20H,2-4,8H2,1H3/b17-13+.
What are the key properties of (3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone?
(3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone has a molecular weight of 404.10 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone is sourced from PubChem (CID 107972408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).