3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one

C14H19N3O4 — CID 83006136

IUPAC3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one
SMILESCC(C)Oc1cc(NC2CCCNC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-9(2)21-13-8-10(5-6-12(13)17(19)20)16-11-4-3-7-15-14(11)18/h5-6,8-9,11,16H,3-4,7H2,1-2H3,(H,15,18)
InChIKeyHMCLUIFPGKVXPD-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.07
Rot. Bonds5

About 3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one

3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one (PubChem CID 83006136) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one.

Molecular Properties

Compound Name3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one
PubChem CID83006136
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one
SMILESCC(C)Oc1cc(NC2CCCNC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-9(2)21-13-8-10(5-6-12(13)17(19)20)16-11-4-3-7-15-14(11)18/h5-6,8-9,11,16H,3-4,7H2,1-2H3,(H,15,18)
InChIKeyHMCLUIFPGKVXPD-UHFFFAOYSA-N
XLogP2.07
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-nitro-3-propan-2-yloxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973486
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
(3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine
CID 83013093
4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline
CID 83006126
3-[(3-nitro-4-pyridinyl)amino]piperidin-2-one
CID 62094517
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003071
3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one
CID 139010401
4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline
CID 106546212
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003069

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one?
The IUPAC name of 3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one (CID 83006136) is 3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one.
What is the SMILES notation for 3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one?
The canonical SMILES for 3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one is CC(C)Oc1cc(NC2CCCNC2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one?
The InChIKey is HMCLUIFPGKVXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9(2)21-13-8-10(5-6-12(13)17(19)20)16-11-4-3-7-15-14(11)18/h5-6,8-9,11,16H,3-4,7H2,1-2H3,(H,15,18).
What are the key properties of 3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one?
3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one has a molecular weight of 293.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one is sourced from PubChem (CID 83006136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).