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

C13H16N2O4 — CID 107728447

IUPAC(3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
SMILESCC1CN(C(=O)c2ccc(O)c(O)c2)CC/C1=N\O
InChIInChI=1S/C13H16N2O4/c1-8-7-15(5-4-10(8)14-19)13(18)9-2-3-11(16)12(17)6-9/h2-3,6,8,16-17,19H,4-5,7H2,1H3/b14-10+
InChIKeyJXTIZHYQNGKOPS-GXDHUFHOSA-N
MW264.28 g/mol
LogP1.41
Rot. Bonds1

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

(3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone (PubChem CID 107728447) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
PubChem CID107728447
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
SMILESCC1CN(C(=O)c2ccc(O)c(O)c2)CC/C1=N\O
InChIInChI=1S/C13H16N2O4/c1-8-7-15(5-4-10(8)14-19)13(18)9-2-3-11(16)12(17)6-9/h2-3,6,8,16-17,19H,4-5,7H2,1H3/b14-10+
InChIKeyJXTIZHYQNGKOPS-GXDHUFHOSA-N
XLogP1.41
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-chloro-4-hydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500729
[(4Z)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 114500880
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 114500887
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-naphthalen-2-ylmethanone
CID 114500719
2,3-dihydro-1H-inden-5-yl-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500815
[(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
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107671537
(5-bromothiophen-3-yl)-(4-hydroxyimino-3-methylpiperidin-1-yl)methanone
CID 107962412
(2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500718
(2-tert-butylphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500883
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103118431

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone?
The IUPAC name of (3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone (CID 107728447) is (3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for (3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone is CC1CN(C(=O)c2ccc(O)c(O)c2)CC/C1=N\O.
What is the InChIKey of (3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone?
The InChIKey is JXTIZHYQNGKOPS-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8-7-15(5-4-10(8)14-19)13(18)9-2-3-11(16)12(17)6-9/h2-3,6,8,16-17,19H,4-5,7H2,1H3/b14-10+.
What are the key properties of (3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone?
(3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone has a molecular weight of 264.28 g/mol, XLogP of 1.41, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 107728447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).