(3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone

C13H16N2O5 — CID 81421108

IUPAC(3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone
SMILESCOc1cccc([N+](=O)[O-])c1C(=O)N1CCCC(O)C1
InChIInChI=1S/C13H16N2O5/c1-20-11-6-2-5-10(15(18)19)12(11)13(17)14-7-3-4-9(16)8-14/h2,5-6,9,16H,3-4,7-8H2,1H3
InChIKeyJANPEUWHGYLNPY-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.20
Rot. Bonds3

About (3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone

(3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone (PubChem CID 81421108) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone
PubChem CID81421108
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone
SMILESCOc1cccc([N+](=O)[O-])c1C(=O)N1CCCC(O)C1
InChIInChI=1S/C13H16N2O5/c1-20-11-6-2-5-10(15(18)19)12(11)13(17)14-7-3-4-9(16)8-14/h2,5-6,9,16H,3-4,7-8H2,1H3
InChIKeyJANPEUWHGYLNPY-UHFFFAOYSA-N
XLogP1.20
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 107224584
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661
(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 80661458
(3-hydroxypiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 43393878
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
1-(3-methoxy-2-nitrophenyl)piperidin-3-ol
CID 113393178
(2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 107123084
(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81120476
(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 106671007
N-cyclopentyloxy-2-methoxy-6-nitrobenzamide
CID 83235493
(3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone
CID 81395819

Frequently Asked Questions

What is the IUPAC name of (3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone?
The IUPAC name of (3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone (CID 81421108) is (3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone.
What is the SMILES notation for (3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone?
The canonical SMILES for (3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone is COc1cccc([N+](=O)[O-])c1C(=O)N1CCCC(O)C1.
What is the InChIKey of (3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone?
The InChIKey is JANPEUWHGYLNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-20-11-6-2-5-10(15(18)19)12(11)13(17)14-7-3-4-9(16)8-14/h2,5-6,9,16H,3-4,7-8H2,1H3.
What are the key properties of (3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone?
(3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone has a molecular weight of 280.28 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone is sourced from PubChem (CID 81421108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).