3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one

C13H16N2O3 — CID 114500416

IUPAC3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one
SMILESCC1CN(Cc2ccccc2[N+](=O)[O-])CCC1=O
InChIInChI=1S/C13H16N2O3/c1-10-8-14(7-6-13(10)16)9-11-4-2-3-5-12(11)15(17)18/h2-5,10H,6-9H2,1H3
InChIKeyIGJZWSRCBWODBF-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.01
Rot. Bonds3

About 3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one

3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one (PubChem CID 114500416) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one
PubChem CID114500416
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one
SMILESCC1CN(Cc2ccccc2[N+](=O)[O-])CCC1=O
InChIInChI=1S/C13H16N2O3/c1-10-8-14(7-6-13(10)16)9-11-4-2-3-5-12(11)15(17)18/h2-5,10H,6-9H2,1H3
InChIKeyIGJZWSRCBWODBF-UHFFFAOYSA-N
XLogP2.01
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.01
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

1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one
CID 114500202
1-benzyl-3-methylpiperidin-4-one
CID 560965
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905707
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one
CID 102855971
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233
1-[4-[(2-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 81490216
4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one?
The IUPAC name of 3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one (CID 114500416) is 3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one.
What is the SMILES notation for 3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one?
The canonical SMILES for 3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one is CC1CN(Cc2ccccc2[N+](=O)[O-])CCC1=O.
What is the InChIKey of 3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one?
The InChIKey is IGJZWSRCBWODBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10-8-14(7-6-13(10)16)9-11-4-2-3-5-12(11)15(17)18/h2-5,10H,6-9H2,1H3.
What are the key properties of 3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one?
3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one has a molecular weight of 248.28 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one is sourced from PubChem (CID 114500416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).