4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile

C14H17N3O2 — CID 40560292

IUPAC4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
SMILESC[C@@H]1C[C@H](C)CN(c2ccc(C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17N3O2/c1-10-5-11(2)9-16(8-10)13-4-3-12(7-15)6-14(13)17(18)19/h3-4,6,10-11H,5,8-9H2,1-2H3/t10-,11+
InChIKeySNJSEVWIBFVQLE-PHIMTYICSA-N
MW259.31 g/mol
LogP2.95
Rot. Bonds2

About 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile (PubChem CID 40560292) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
PubChem CID40560292
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
SMILESC[C@@H]1C[C@H](C)CN(c2ccc(C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17N3O2/c1-10-5-11(2)9-16(8-10)13-4-3-12(7-15)6-14(13)17(18)19/h3-4,6,10-11H,5,8-9H2,1-2H3/t10-,11+
InChIKeySNJSEVWIBFVQLE-PHIMTYICSA-N
XLogP2.95
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.95
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

4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile
CID 40560319
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile
CID 47430277
(3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine
CID 99966439
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 55030903
4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine
CID 159465334
4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
CID 64723564
1-(4-fluoro-2-nitrophenyl)-5-methylpiperidin-3-amine
CID 79994407

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile (CID 40560292) is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile is C[C@@H]1C[C@H](C)CN(c2ccc(C#N)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile?
The InChIKey is SNJSEVWIBFVQLE-PHIMTYICSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-5-11(2)9-16(8-10)13-4-3-12(7-15)6-14(13)17(18)19/h3-4,6,10-11H,5,8-9H2,1-2H3/t10-,11+.
What are the key properties of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile?
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile has a molecular weight of 259.31 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 40560292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).