[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone

C13H16N2O3 — CID 40541675

IUPAC[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
SMILESC[C@@H]1CCCCN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3/c1-10-5-2-3-8-14(10)13(16)11-6-4-7-12(9-11)15(17)18/h4,6-7,9-10H,2-3,5,8H2,1H3/t10-/m1/s1
InChIKeyJRESSPPYACPTSL-SNVBAGLBSA-N
MW248.28 g/mol
LogP2.61
Rot. Bonds2

About [(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone

[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 40541675) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is [(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
PubChem CID40541675
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
SMILESC[C@@H]1CCCCN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3/c1-10-5-2-3-8-14(10)13(16)11-6-4-7-12(9-11)15(17)18/h4,6-7,9-10H,2-3,5,8H2,1H3/t10-/m1/s1
InChIKeyJRESSPPYACPTSL-SNVBAGLBSA-N
XLogP2.61
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741869
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate
CID 10621651
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
(3-aminophenyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 119676366
[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 86951452
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 81484224

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone (CID 40541675) is [(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone is C[C@@H]1CCCCN1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is JRESSPPYACPTSL-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10-5-2-3-8-14(10)13(16)11-6-4-7-12(9-11)15(17)18/h4,6-7,9-10H,2-3,5,8H2,1H3/t10-/m1/s1.
What are the key properties of [(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone?
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 248.28 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 40541675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).