[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone

C13H15IN2O2 — CID 114500681

IUPAC[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone
SMILESCC1CN(C(=O)c2cccc(I)c2)CC/C1=N\O
InChIInChI=1S/C13H15IN2O2/c1-9-8-16(6-5-12(9)15-18)13(17)10-3-2-4-11(14)7-10/h2-4,7,9,18H,5-6,8H2,1H3/b15-12+
InChIKeyIMFPLYDAYOJFLD-NTCAYCPXSA-N
MW358.18 g/mol
LogP2.60
Rot. Bonds1

About [(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone

[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone (PubChem CID 114500681) has the molecular formula C13H15IN2O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is [(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone.

Molecular Properties

Compound Name[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone
PubChem CID114500681
Molecular FormulaC13H15IN2O2
Molecular Weight358.18 g/mol
Exact Mass358.02
IUPAC Name[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone
SMILESCC1CN(C(=O)c2cccc(I)c2)CC/C1=N\O
InChIInChI=1S/C13H15IN2O2/c1-9-8-16(6-5-12(9)15-18)13(17)10-3-2-4-11(14)7-10/h2-4,7,9,18H,5-6,8H2,1H3/b15-12+
InChIKeyIMFPLYDAYOJFLD-NTCAYCPXSA-N
XLogP2.60
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 114500887
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-naphthalen-2-ylmethanone
CID 114500719
(3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 107728447
(3-chloro-4-hydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500729
2,3-dihydro-1H-inden-5-yl-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500815
[(4Z)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 114500880
(2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500718
[(4Z)-4-hydroxyimino-3-methylpiperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 114500732
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 114500890
(4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone
CID 79879651
(5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone
CID 107962412
(2-ethylphenyl)-[(4Z)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500832

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone?
The IUPAC name of [(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone (CID 114500681) is [(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone.
What is the SMILES notation for [(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone?
The canonical SMILES for [(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone is CC1CN(C(=O)c2cccc(I)c2)CC/C1=N\O.
What is the InChIKey of [(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone?
The InChIKey is IMFPLYDAYOJFLD-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H15IN2O2/c1-9-8-16(6-5-12(9)15-18)13(17)10-3-2-4-11(14)7-10/h2-4,7,9,18H,5-6,8H2,1H3/b15-12+.
What are the key properties of [(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone?
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone has a molecular weight of 358.18 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone is sourced from PubChem (CID 114500681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).