(4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone

C14H17BrN2O2 — CID 114509319

IUPAC(4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
SMILESCCC1CN(C(=O)c2ccc(Br)cc2)CC/C1=N\O
InChIInChI=1S/C14H17BrN2O2/c1-2-10-9-17(8-7-13(10)16-19)14(18)11-3-5-12(15)6-4-11/h3-6,10,19H,2,7-9H2,1H3/b16-13+
InChIKeyPBSAIRYWKRWTEV-DTQAZKPQSA-N
MW325.21 g/mol
LogP3.15
Rot. Bonds2

About (4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone

(4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone (PubChem CID 114509319) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is (4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
PubChem CID114509319
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name(4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
SMILESCCC1CN(C(=O)c2ccc(Br)cc2)CC/C1=N\O
InChIInChI=1S/C14H17BrN2O2/c1-2-10-9-17(8-7-13(10)16-19)14(18)11-3-5-12(15)6-4-11/h3-6,10,19H,2,7-9H2,1H3/b16-13+
InChIKeyPBSAIRYWKRWTEV-DTQAZKPQSA-N
XLogP3.15
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.15
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

(3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 107972408
[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-pyridin-4-ylmethanone
CID 114509248
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
(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
(5-bromofuran-2-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 114509384
(2,5-dibromothiophen-3-yl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 107962416
(2,4-dichlorophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 114509238
3-ethyl-4-hydroxyimino-N-propylpiperidine-1-carboxamide
CID 104931324
(4-bromophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 24705312
phenyl (4E)-3-ethyl-4-hydroxyiminopiperidine-1-carboxylate
CID 114509409

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone (CID 114509319) is (4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone is CCC1CN(C(=O)c2ccc(Br)cc2)CC/C1=N\O.
What is the InChIKey of (4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone?
The InChIKey is PBSAIRYWKRWTEV-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-2-10-9-17(8-7-13(10)16-19)14(18)11-3-5-12(15)6-4-11/h3-6,10,19H,2,7-9H2,1H3/b16-13+.
What are the key properties of (4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone?
(4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone has a molecular weight of 325.21 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone is sourced from PubChem (CID 114509319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).