(5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone

C15H20N2O4 — CID 107076691

IUPAC(5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)C(C)N(C(=O)c2cc(O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20N2O4/c1-9-6-10(2)11(3)16(8-9)15(19)13-7-12(18)4-5-14(13)17(20)21/h4-5,7,9-11,18H,6,8H2,1-3H3
InChIKeyBAVZXLKPAVGKOM-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.81
Rot. Bonds2

About (5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone

(5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone (PubChem CID 107076691) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
PubChem CID107076691
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)C(C)N(C(=O)c2cc(O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20N2O4/c1-9-6-10(2)11(3)16(8-9)15(19)13-7-12(18)4-5-14(13)17(20)21/h4-5,7,9-11,18H,6,8H2,1-3H3
InChIKeyBAVZXLKPAVGKOM-UHFFFAOYSA-N
XLogP2.81
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-4-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 103280777
1-(5-hydroxy-2-nitrobenzoyl)piperidine-2-carboxamide
CID 102741575
5-hydroxy-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-nitrobenzamide
CID 102741846
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 5105037
(2-hydroxy-3-methylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114593572
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone
CID 107076739
(2,6-dihydroxyphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 107689677
(2-amino-5-fluorophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114591861
(2-amino-4,5-difluorophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114591834
(2-bromo-5-fluorophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114593396
1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone
CID 114593629

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
The IUPAC name of (5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone (CID 107076691) is (5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
The canonical SMILES for (5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone is CC1CC(C)C(C)N(C(=O)c2cc(O)ccc2[N+](=O)[O-])C1.
What is the InChIKey of (5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
The InChIKey is BAVZXLKPAVGKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9-6-10(2)11(3)16(8-9)15(19)13-7-12(18)4-5-14(13)17(20)21/h4-5,7,9-11,18H,6,8H2,1-3H3.
What are the key properties of (5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone?
(5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone has a molecular weight of 292.33 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-nitrophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 107076691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).