1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one

C12H14ClN3O3 — CID 107812165

IUPAC1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one
SMILESCNC1CCCN(c2ccc(Cl)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H14ClN3O3/c1-14-10-3-2-6-15(12(10)17)8-4-5-9(13)11(7-8)16(18)19/h4-5,7,10,14H,2-3,6H2,1H3
InChIKeyRYXJXCHUMAEGTE-UHFFFAOYSA-N
MW283.72 g/mol
LogP1.96
Rot. Bonds3

About 1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one

1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one (PubChem CID 107812165) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.72 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one
PubChem CID107812165
Molecular FormulaC12H14ClN3O3
Molecular Weight283.72 g/mol
Exact Mass283.07
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one
SMILESCNC1CCCN(c2ccc(Cl)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H14ClN3O3/c1-14-10-3-2-6-15(12(10)17)8-4-5-9(13)11(7-8)16(18)19/h4-5,7,10,14H,2-3,6H2,1H3
InChIKeyRYXJXCHUMAEGTE-UHFFFAOYSA-N
XLogP1.96
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one (CID 107812165) is 1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one is CNC1CCCN(c2ccc(Cl)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one?
The InChIKey is RYXJXCHUMAEGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-14-10-3-2-6-15(12(10)17)8-4-5-9(13)11(7-8)16(18)19/h4-5,7,10,14H,2-3,6H2,1H3.
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one?
1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one has a molecular weight of 283.72 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one is sourced from PubChem (CID 107812165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).