(E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile

C15H17N3O3 — CID 95340156

IUPAC(E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile
SMILESC[C@@H]1CN(c2ccc(/C=C/C#N)cc2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C15H17N3O3/c1-11-9-17(10-12(2)21-11)14-6-5-13(4-3-7-16)8-15(14)18(19)20/h3-6,8,11-12H,9-10H2,1-2H3/b4-3+/t11-,12-/m1/s1
InChIKeyFMVBYJRPOXDNBH-BLDJZWNYSA-N
MW287.32 g/mol
LogP2.75
Rot. Bonds3

About (E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile

(E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile (PubChem CID 95340156) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile
PubChem CID95340156
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile
SMILESC[C@@H]1CN(c2ccc(/C=C/C#N)cc2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C15H17N3O3/c1-11-9-17(10-12(2)21-11)14-6-5-13(4-3-7-16)8-15(14)18(19)20/h3-6,8,11-12H,9-10H2,1-2H3/b4-3+/t11-,12-/m1/s1
InChIKeyFMVBYJRPOXDNBH-BLDJZWNYSA-N
XLogP2.75
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile
CID 124863325
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
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
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formylbenzonitrile
CID 114063310
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 9186405
3-[4-(2,6-dimethylmorpholin-4-yl)-3-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343041
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide
CID 9116895

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile (CID 95340156) is (E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile is C[C@@H]1CN(c2ccc(/C=C/C#N)cc2[N+](=O)[O-])C[C@@H](C)O1.
What is the InChIKey of (E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile?
The InChIKey is FMVBYJRPOXDNBH-BLDJZWNYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11-9-17(10-12(2)21-11)14-6-5-13(4-3-7-16)8-15(14)18(19)20/h3-6,8,11-12H,9-10H2,1-2H3/b4-3+/t11-,12-/m1/s1.
What are the key properties of (E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile?
(E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile has a molecular weight of 287.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]prop-2-enenitrile is sourced from PubChem (CID 95340156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).