(3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone

C13H14BrClN2O2 — CID 114500845

IUPAC(3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
SMILESCC1CN(C(=O)c2cccc(Br)c2Cl)CC/C1=N\O
InChIInChI=1S/C13H14BrClN2O2/c1-8-7-17(6-5-11(8)16-19)13(18)9-3-2-4-10(14)12(9)15/h2-4,8,19H,5-7H2,1H3/b16-11+
InChIKeyCVOFUNRYHZKDTO-LFIBNONCSA-N
MW345.62 g/mol
LogP3.41
Rot. Bonds1

About (3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone

(3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone (PubChem CID 114500845) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is (3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
PubChem CID114500845
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Name(3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
SMILESCC1CN(C(=O)c2cccc(Br)c2Cl)CC/C1=N\O
InChIInChI=1S/C13H14BrClN2O2/c1-8-7-17(6-5-11(8)16-19)13(18)9-3-2-4-10(14)12(9)15/h2-4,8,19H,5-7H2,1H3/b16-11+
InChIKeyCVOFUNRYHZKDTO-LFIBNONCSA-N
XLogP3.41
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 53.41
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

(2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500718
(2-ethylphenyl)-[(4Z)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500832
(2-tert-butylphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500883
(3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 113362425
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 114500887
(3-bromo-2-chlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103993791
(3-chloro-4-hydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500729
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone
CID 114500681
[(4Z)-4-hydroxyimino-3-methylpiperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 114500732
(3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone
CID 103575762
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 114500890
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107671537

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone?
The IUPAC name of (3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone (CID 114500845) is (3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for (3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone is CC1CN(C(=O)c2cccc(Br)c2Cl)CC/C1=N\O.
What is the InChIKey of (3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone?
The InChIKey is CVOFUNRYHZKDTO-LFIBNONCSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c1-8-7-17(6-5-11(8)16-19)13(18)9-3-2-4-10(14)12(9)15/h2-4,8,19H,5-7H2,1H3/b16-11+.
What are the key properties of (3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone?
(3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone has a molecular weight of 345.62 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 114500845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).