2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile

C19H26N4O4 — CID 124863325

IUPAC2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile
SMILESC[C@@H]1CN(c2cc(N3C[C@@H](C)O[C@@H](C)C3)c([N+](=O)[O-])cc2C#N)C[C@@H](C)O1
InChIInChI=1S/C19H26N4O4/c1-12-8-21(9-13(2)26-12)17-6-18(19(23(24)25)5-16(17)7-20)22-10-14(3)27-15(4)11-22/h5-6,12-15H,8-11H2,1-4H3/t12-,13-,14-,15+/m1/s1
InChIKeyRLHRZRZIDKWMDT-TUVASFSCSA-N
MW374.44 g/mol
LogP2.69
Rot. Bonds3

About 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile

2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile (PubChem CID 124863325) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile
PubChem CID124863325
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile
SMILESC[C@@H]1CN(c2cc(N3C[C@@H](C)O[C@@H](C)C3)c([N+](=O)[O-])cc2C#N)C[C@@H](C)O1
InChIInChI=1S/C19H26N4O4/c1-12-8-21(9-13(2)26-12)17-6-18(19(23(24)25)5-16(17)7-20)22-10-14(3)27-15(4)11-22/h5-6,12-15H,8-11H2,1-4H3/t12-,13-,14-,15+/m1/s1
InChIKeyRLHRZRZIDKWMDT-TUVASFSCSA-N
XLogP2.69
TPSA91.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile
CID 40560319
(E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile
CID 95340156
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 102932795
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile
CID 114063310
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
CID 4285583
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile (CID 124863325) is 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile is C[C@@H]1CN(c2cc(N3C[C@@H](C)O[C@@H](C)C3)c([N+](=O)[O-])cc2C#N)C[C@@H](C)O1.
What is the InChIKey of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile?
The InChIKey is RLHRZRZIDKWMDT-TUVASFSCSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-12-8-21(9-13(2)26-12)17-6-18(19(23(24)25)5-16(17)7-20)22-10-14(3)27-15(4)11-22/h5-6,12-15H,8-11H2,1-4H3/t12-,13-,14-,15+/m1/s1.
What are the key properties of 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile?
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile has a molecular weight of 374.44 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 124863325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).