(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone

C13H16N2O3 — CID 711512

IUPAC(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
SMILESCC1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H16N2O3/c1-10-5-7-14(8-6-10)13(16)11-3-2-4-12(9-11)15(17)18/h2-4,9-10H,5-8H2,1H3
InChIKeyQVWMUBXYFBHNQU-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.47
Rot. Bonds2

About (4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone

(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone (PubChem CID 711512) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
PubChem CID711512
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
SMILESCC1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H16N2O3/c1-10-5-7-14(8-6-10)13(16)11-3-2-4-12(9-11)15(17)18/h2-4,9-10H,5-8H2,1H3
InChIKeyQVWMUBXYFBHNQU-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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

[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone
CID 51942607
1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 171509892
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone
CID 51942605
[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 119648091
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
CID 2832217
(3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone
CID 171662754
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 94825191
(3-aminophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16778020

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone (CID 711512) is (4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone is CC1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone?
The InChIKey is QVWMUBXYFBHNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10-5-7-14(8-6-10)13(16)11-3-2-4-12(9-11)15(17)18/h2-4,9-10H,5-8H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone?
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone has a molecular weight of 248.28 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 711512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).