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

C12H15BrN2O3 — CID 114509384

IUPAC(5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
SMILESCCC1CN(C(=O)c2ccc(Br)o2)CC/C1=N\O
InChIInChI=1S/C12H15BrN2O3/c1-2-8-7-15(6-5-9(8)14-17)12(16)10-3-4-11(13)18-10/h3-4,8,17H,2,5-7H2,1H3/b14-9+
InChIKeyHBCQILLDMJVHDV-NTEUORMPSA-N
MW315.17 g/mol
LogP2.74
Rot. Bonds2

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

(5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone (PubChem CID 114509384) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
PubChem CID114509384
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name(5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
SMILESCCC1CN(C(=O)c2ccc(Br)o2)CC/C1=N\O
InChIInChI=1S/C12H15BrN2O3/c1-2-8-7-15(6-5-9(8)14-17)12(16)10-3-4-11(13)18-10/h3-4,8,17H,2,5-7H2,1H3/b14-9+
InChIKeyHBCQILLDMJVHDV-NTEUORMPSA-N
XLogP2.74
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.74
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

(5-chlorofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 106687404
(4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 114509319
(3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 107972408
2-(4-bromophenyl)-1-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]ethanone
CID 114509312
[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-pyridin-4-ylmethanone
CID 114509248
(2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 107962416
(3,4-dimethylphenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 114509270
[(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
[4-(5-bromofuran-2-carbonyl)-3-methylpiperazin-1-yl]-(5-bromofuran-2-yl)methanone
CID 112811867
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 (5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone (CID 114509384) is (5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone is CCC1CN(C(=O)c2ccc(Br)o2)CC/C1=N\O.
What is the InChIKey of (5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone?
The InChIKey is HBCQILLDMJVHDV-NTEUORMPSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-8-7-15(6-5-9(8)14-17)12(16)10-3-4-11(13)18-10/h3-4,8,17H,2,5-7H2,1H3/b14-9+.
What are the key properties of (5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone?
(5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone has a molecular weight of 315.17 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone is sourced from PubChem (CID 114509384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).