4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile

C15H16N4O2 — CID 40560319

IUPAC4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile
SMILESC[C@H]1C[C@H](C)CN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H16N4O2/c1-10-3-11(2)9-18(8-10)14-4-12(6-16)13(7-17)5-15(14)19(20)21/h4-5,10-11H,3,8-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyQIPJLDIRSZAQEG-QWRGUYRKSA-N
MW284.32 g/mol
LogP2.82
Rot. Bonds2

About 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile

4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile (PubChem CID 40560319) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile
PubChem CID40560319
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile
SMILESC[C@H]1C[C@H](C)CN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H16N4O2/c1-10-3-11(2)9-18(8-10)14-4-12(6-16)13(7-17)5-15(14)19(20)21/h4-5,10-11H,3,8-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyQIPJLDIRSZAQEG-QWRGUYRKSA-N
XLogP2.82
TPSA93.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.82
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

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile
CID 124863325
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
CID 4285583
(3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine
CID 99966439
5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid
CID 104699587
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135931380
5-amino-2-(3,5-dimethylpiperidin-1-yl)benzonitrile
CID 61283798
4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine
CID 159465334
[2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 41093870
ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
CID 4920562
1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 2950306

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile (CID 40560319) is 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile is C[C@H]1C[C@H](C)CN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile?
The InChIKey is QIPJLDIRSZAQEG-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-10-3-11(2)9-18(8-10)14-4-12(6-16)13(7-17)5-15(14)19(20)21/h4-5,10-11H,3,8-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile?
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile has a molecular weight of 284.32 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 40560319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).