2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile

C17H21N3O4 — CID 90039462

IUPAC2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile
SMILESCCCC(=O)N1CCCCC1COc1cccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C17H21N3O4/c1-2-6-17(21)19-10-4-3-7-13(19)12-24-16-9-5-8-15(20(22)23)14(16)11-18/h5,8-9,13H,2-4,6-7,10,12H2,1H3
InChIKeyPXTQNRHJFNHZJL-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.03
Rot. Bonds6

About 2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile

2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile (PubChem CID 90039462) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile
PubChem CID90039462
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile
SMILESCCCC(=O)N1CCCCC1COc1cccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C17H21N3O4/c1-2-6-17(21)19-10-4-3-7-13(19)12-24-16-9-5-8-15(20(22)23)14(16)11-18/h5,8-9,13H,2-4,6-7,10,12H2,1H3
InChIKeyPXTQNRHJFNHZJL-UHFFFAOYSA-N
XLogP3.03
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
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

tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile
CID 66746002
1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486
2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile
CID 174965906
tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate
CID 86714286
2-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-N-ethylpiperidine-1-carboxamide
CID 86714295
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride
CID 66747036
2-hexoxy-6-nitrobenzonitrile
CID 125468963
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 7346087
2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile
CID 66746408
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2381992

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile?
The IUPAC name of 2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile (CID 90039462) is 2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile.
What is the SMILES notation for 2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile?
The canonical SMILES for 2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile is CCCC(=O)N1CCCCC1COc1cccc([N+](=O)[O-])c1C#N.
What is the InChIKey of 2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile?
The InChIKey is PXTQNRHJFNHZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-6-17(21)19-10-4-3-7-13(19)12-24-16-9-5-8-15(20(22)23)14(16)11-18/h5,8-9,13H,2-4,6-7,10,12H2,1H3.
What are the key properties of 2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile?
2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile has a molecular weight of 331.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile is sourced from PubChem (CID 90039462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).