6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one

C15H20N2O4 — CID 67229702

IUPAC6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one
SMILESCC1C(O)N(Cc2ccccc2[N+](=O)[O-])C(=O)CC1(C)C
InChIInChI=1S/C15H20N2O4/c1-10-14(19)16(13(18)8-15(10,2)3)9-11-6-4-5-7-12(11)17(20)21/h4-7,10,14,19H,8-9H2,1-3H3
InChIKeyCSYNUCOXVONNTO-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.31
Rot. Bonds3

About 6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one

6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one (PubChem CID 67229702) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one
PubChem CID67229702
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one
SMILESCC1C(O)N(Cc2ccccc2[N+](=O)[O-])C(=O)CC1(C)C
InChIInChI=1S/C15H20N2O4/c1-10-14(19)16(13(18)8-15(10,2)3)9-11-6-4-5-7-12(11)17(20)21/h4-7,10,14,19H,8-9H2,1-3H3
InChIKeyCSYNUCOXVONNTO-UHFFFAOYSA-N
XLogP2.31
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.31
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

6-hydroxy-3,4,4-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one
CID 67229575
(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11579813
methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10850187
4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline
CID 115318541
diethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium
CID 6919770
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one
CID 114500416
2-[5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
CID 174547668
5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-oxazolidine
CID 151165345
methanol;(2-nitrophenyl)methanol
CID 70046885

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one?
The IUPAC name of 6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one (CID 67229702) is 6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one.
What is the SMILES notation for 6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one?
The canonical SMILES for 6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one is CC1C(O)N(Cc2ccccc2[N+](=O)[O-])C(=O)CC1(C)C.
What is the InChIKey of 6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one?
The InChIKey is CSYNUCOXVONNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-14(19)16(13(18)8-15(10,2)3)9-11-6-4-5-7-12(11)17(20)21/h4-7,10,14,19H,8-9H2,1-3H3.
What are the key properties of 6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one?
6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one has a molecular weight of 292.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one is sourced from PubChem (CID 67229702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).