(5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone

C11H13BrN2O2S — CID 107962412

IUPAC(5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)c2csc(Br)c2)CCC1=NO
InChIInChI=1S/C11H13BrN2O2S/c1-7-5-14(3-2-9(7)13-16)11(15)8-4-10(12)17-6-8/h4,6-7,16H,2-3,5H2,1H3
InChIKeyPAEZNNUJVQPMKG-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.82
Rot. Bonds1

About (5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone

(5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone (PubChem CID 107962412) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is (5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone
PubChem CID107962412
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name(5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)c2csc(Br)c2)CCC1=NO
InChIInChI=1S/C11H13BrN2O2S/c1-7-5-14(3-2-9(7)13-16)11(15)8-4-10(12)17-6-8/h4,6-7,16H,2-3,5H2,1H3
InChIKeyPAEZNNUJVQPMKG-UHFFFAOYSA-N
XLogP2.82
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.82
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

(3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 107728447
[(4Z)-4-hydroxyimino-3-methylpiperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 114500732
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 114500887
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-naphthalen-2-ylmethanone
CID 114500719
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-iodophenyl)methanone
CID 114500681
(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
(3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500845
[(4Z)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 114500880
(3-aminopyrrolidin-1-yl)-(5-bromothiophen-3-yl)methanone;hydrochloride
CID 119483030
(3,5-dibromophenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 107972408
(2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500718

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone?
The IUPAC name of (5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone (CID 107962412) is (5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone is CC1CN(C(=O)c2csc(Br)c2)CCC1=NO.
What is the InChIKey of (5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone?
The InChIKey is PAEZNNUJVQPMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-7-5-14(3-2-9(7)13-16)11(15)8-4-10(12)17-6-8/h4,6-7,16H,2-3,5H2,1H3.
What are the key properties of (5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone?
(5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone has a molecular weight of 317.21 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 107962412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).