(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone

C13H17N3O3 — CID 47127870

IUPAC(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N1CCCC(C)C1
InChIInChI=1S/C13H17N3O3/c1-9-4-3-5-15(8-9)13(17)12-6-11(16(18)19)7-14-10(12)2/h6-7,9H,3-5,8H2,1-2H3
InChIKeySZGWKKDBHQNNDO-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.17
Rot. Bonds2

About (2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone

(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone (PubChem CID 47127870) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
PubChem CID47127870
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N1CCCC(C)C1
InChIInChI=1S/C13H17N3O3/c1-9-4-3-5-15(8-9)13(17)12-6-11(16(18)19)7-14-10(12)2/h6-7,9H,3-5,8H2,1-2H3
InChIKeySZGWKKDBHQNNDO-UHFFFAOYSA-N
XLogP2.17
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
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-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 110886862
[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-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 107199902
(6R)-6-methyl-4-(2-methyl-5-nitropyridine-3-carbonyl)morpholine-2-carboxylic acid
CID 120535983
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
(2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
CID 104589005
[2-(2-chlorophenyl)morpholin-4-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 155946085
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide
CID 103817054
[2-(3-fluorophenyl)morpholin-4-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 155945273

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone (CID 47127870) is (2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone is Cc1ncc([N+](=O)[O-])cc1C(=O)N1CCCC(C)C1.
What is the InChIKey of (2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone?
The InChIKey is SZGWKKDBHQNNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-4-3-5-15(8-9)13(17)12-6-11(16(18)19)7-14-10(12)2/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of (2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone?
(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone has a molecular weight of 263.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 47127870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).