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

C13H16N2O4 — CID 104679139

IUPAC3-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-one
SMILESCOc1ccc(CC2CCCNC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-19-12-5-4-9(8-11(12)15(17)18)7-10-3-2-6-14-13(10)16/h4-5,8,10H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyBBBJUYVPYGHKIG-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.67
Rot. Bonds4

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

3-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-one (PubChem CID 104679139) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name3-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-one
PubChem CID104679139
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-one
SMILESCOc1ccc(CC2CCCNC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-19-12-5-4-9(8-11(12)15(17)18)7-10-3-2-6-14-13(10)16/h4-5,8,10H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyBBBJUYVPYGHKIG-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-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one
CID 104679100
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
3-[(3,4-dimethylphenyl)methyl]azepan-2-one
CID 113440321
N-[(4-methoxy-3-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119912831
3-[(2-methoxyphenyl)methyl]piperidin-2-one
CID 104679153
3-(2,3-dihydro-1H-inden-5-ylmethyl)piperidin-2-one
CID 104679081
3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one
CID 104679548
N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 63299916
(3R)-3-[(4-bromophenyl)methyl]piperidin-2-one
CID 124593006
3-[(4-iodophenyl)methyl]piperidin-2-one
CID 104679212
(2R)-2-(4-methoxy-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195879
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-one?
The IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-one (CID 104679139) is 3-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-one.
What is the SMILES notation for 3-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-one?
The canonical SMILES for 3-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-one is COc1ccc(CC2CCCNC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-one?
The InChIKey is BBBJUYVPYGHKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-19-12-5-4-9(8-11(12)15(17)18)7-10-3-2-6-14-13(10)16/h4-5,8,10H,2-3,6-7H2,1H3,(H,14,16).
What are the key properties of 3-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-one?
3-[(4-methoxy-3-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-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-one is sourced from PubChem (CID 104679139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).