3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one

C13H16N2O4 — CID 104679100

IUPAC3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one
SMILESCOc1ccc([N+](=O)[O-])cc1CC1CCCNC1=O
InChIInChI=1S/C13H16N2O4/c1-19-12-5-4-11(15(17)18)8-10(12)7-9-3-2-6-14-13(9)16/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyFDZPNMIILGRKJH-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.67
Rot. Bonds4

About 3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one

3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one (PubChem CID 104679100) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one
PubChem CID104679100
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one
SMILESCOc1ccc([N+](=O)[O-])cc1CC1CCCNC1=O
InChIInChI=1S/C13H16N2O4/c1-19-12-5-4-11(15(17)18)8-10(12)7-9-3-2-6-14-13(9)16/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyFDZPNMIILGRKJH-UHFFFAOYSA-N
XLogP1.67
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
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-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-one
CID 104679139
3-[(2-methoxyphenyl)methyl]piperidin-2-one
CID 104679153
N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106613582
N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119913258
(3S)-N-(2-methoxy-5-nitrophenyl)-2-oxopiperidine-3-carboxamide
CID 1121382
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
(2R)-2-(2-methoxy-5-nitrophenyl)pyrrolidine
CID 66519478
N-[(2-methoxy-5-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63304118
N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 2988984
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
3-[(2,5-dimethylphenyl)methyl]piperidin-2-one
CID 104679078

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one?
The IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one (CID 104679100) is 3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one.
What is the SMILES notation for 3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one?
The canonical SMILES for 3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one is COc1ccc([N+](=O)[O-])cc1CC1CCCNC1=O.
What is the InChIKey of 3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one?
The InChIKey is FDZPNMIILGRKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-19-12-5-4-11(15(17)18)8-10(12)7-9-3-2-6-14-13(9)16/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,16).
What are the key properties of 3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one?
3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one has a molecular weight of 264.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one is sourced from PubChem (CID 104679100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).