1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one

C13H16N2O4 — CID 75501182

IUPAC1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one
SMILESCc1cc([N+](=O)[O-])ccc1OCN1CCCCC1=O
InChIInChI=1S/C13H16N2O4/c1-10-8-11(15(17)18)5-6-12(10)19-9-14-7-3-2-4-13(14)16/h5-6,8H,2-4,7,9H2,1H3
InChIKeyZVSSVFCFCFRWKC-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.25
Rot. Bonds4

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

1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one (PubChem CID 75501182) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one
PubChem CID75501182
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one
SMILESCc1cc([N+](=O)[O-])ccc1OCN1CCCCC1=O
InChIInChI=1S/C13H16N2O4/c1-10-8-11(15(17)18)5-6-12(10)19-9-14-7-3-2-4-13(14)16/h5-6,8H,2-4,7,9H2,1H3
InChIKeyZVSSVFCFCFRWKC-UHFFFAOYSA-N
XLogP2.25
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.25
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-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 56773501
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169
2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene
CID 103907603
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
2-methyl-4-nitro-1-pent-4-ynoxybenzene
CID 115871124
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727308
1-[(2-methyl-4-nitrophenoxy)methyl]cycloheptan-1-amine
CID 64548981
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one
CID 62024655
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methyl-4-nitrobenzene
CID 113369535
2-[(2-methyl-4-nitrophenoxy)methyl]pyrimidine
CID 162519965
1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride
CID 70071583

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one?
The IUPAC name of 1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one (CID 75501182) is 1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one.
What is the SMILES notation for 1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one?
The canonical SMILES for 1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one is Cc1cc([N+](=O)[O-])ccc1OCN1CCCCC1=O.
What is the InChIKey of 1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one?
The InChIKey is ZVSSVFCFCFRWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-10-8-11(15(17)18)5-6-12(10)19-9-14-7-3-2-4-13(14)16/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of 1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one?
1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one has a molecular weight of 264.28 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-4-nitrophenoxy)methyl]piperidin-2-one is sourced from PubChem (CID 75501182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).