4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile

C13H15N3O3 — CID 93245651

IUPAC4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)cc2[N+](=O)[O-])C[C@H](C)O1
InChIInChI=1S/C13H15N3O3/c1-9-7-15(8-10(2)19-9)12-4-3-11(6-14)5-13(12)16(17)18/h3-5,9-10H,7-8H2,1-2H3/t9-,10+
InChIKeySWJZEBJVRVXEBG-AOOOYVTPSA-N
MW261.28 g/mol
LogP2.08
Rot. Bonds2

About 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile

4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile (PubChem CID 93245651) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
PubChem CID93245651
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)cc2[N+](=O)[O-])C[C@H](C)O1
InChIInChI=1S/C13H15N3O3/c1-9-7-15(8-10(2)19-9)12-4-3-11(6-14)5-13(12)16(17)18/h3-5,9-10H,7-8H2,1-2H3/t9-,10+
InChIKeySWJZEBJVRVXEBG-AOOOYVTPSA-N
XLogP2.08
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.08
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-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
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
3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile
CID 47430277
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
(E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile
CID 95340156
4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile
CID 18455597
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191
3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile
CID 63088038
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile (CID 93245651) is 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile is C[C@@H]1CN(c2ccc(C#N)cc2[N+](=O)[O-])C[C@H](C)O1.
What is the InChIKey of 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile?
The InChIKey is SWJZEBJVRVXEBG-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-7-15(8-10(2)19-9)12-4-3-11(6-14)5-13(12)16(17)18/h3-5,9-10H,7-8H2,1-2H3/t9-,10+.
What are the key properties of 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile?
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 93245651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).