[3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone

C13H17N3O4 — CID 110886862

IUPAC[3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N1CCCC(CO)C1
InChIInChI=1S/C13H17N3O4/c1-9-12(5-11(6-14-9)16(19)20)13(18)15-4-2-3-10(7-15)8-17/h5-6,10,17H,2-4,7-8H2,1H3
InChIKeyKHOMKHMNHLSVGY-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.14
Rot. Bonds3

About [3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone

[3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone (PubChem CID 110886862) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is [3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
PubChem CID110886862
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name[3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N1CCCC(CO)C1
InChIInChI=1S/C13H17N3O4/c1-9-12(5-11(6-14-9)16(19)20)13(18)15-4-2-3-10(7-15)8-17/h5-6,10,17H,2-4,7-8H2,1H3
InChIKeyKHOMKHMNHLSVGY-UHFFFAOYSA-N
XLogP1.14
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.14
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

(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 47127870
(2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 104599392
[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 47056123
(2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994943
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 120816896
(2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
CID 104589005
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
(2,5-difluoro-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104699268
(2,6-dimethyl-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 61060891
(6R)-6-methyl-4-(2-methyl-5-nitropyridine-3-carbonyl)morpholine-2-carboxylic acid
CID 120535983
1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide
CID 103817054
(5-amino-2,4-dimethylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 102705090

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
The IUPAC name of [3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone (CID 110886862) is [3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
The canonical SMILES for [3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone is Cc1ncc([N+](=O)[O-])cc1C(=O)N1CCCC(CO)C1.
What is the InChIKey of [3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
The InChIKey is KHOMKHMNHLSVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-12(5-11(6-14-9)16(19)20)13(18)15-4-2-3-10(7-15)8-17/h5-6,10,17H,2-4,7-8H2,1H3.
What are the key properties of [3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone?
[3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone has a molecular weight of 279.30 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone is sourced from PubChem (CID 110886862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).