2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile

C12H13N3O3 — CID 84747445

IUPAC2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile
SMILESN#CC(c1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIInChI=1S/C12H13N3O3/c13-9-12(14-5-7-18-8-6-14)10-1-3-11(4-2-10)15(16)17/h1-4,12H,5-8H2
InChIKeyWDSYOXBORRTDMH-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.49
Rot. Bonds3

About 2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile

2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile (PubChem CID 84747445) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile
PubChem CID84747445
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile
SMILESN#CC(c1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIInChI=1S/C12H13N3O3/c13-9-12(14-5-7-18-8-6-14)10-1-3-11(4-2-10)15(16)17/h1-4,12H,5-8H2
InChIKeyWDSYOXBORRTDMH-UHFFFAOYSA-N
XLogP1.49
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.49
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

2-(4-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
CID 84756925
4-[1-(4-nitrophenyl)ethyl]morpholine
CID 13398803
2-(4-chlorophenyl)-2-morpholin-4-ylacetonitrile
CID 591795
(2R)-2-(4-bromophenyl)-2-morpholin-4-ylacetonitrile
CID 703306
2-morpholin-4-yl-2-(4-nitrophenyl)ethanamine
CID 82041960
2-(3-methylpiperidin-1-yl)-2-(4-nitrophenyl)acetonitrile
CID 84756807
(2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile
CID 94796317
2-morpholin-4-yl-2-(4-nitrophenyl)ethanesulfonyl fluoride
CID 162406640
2-(6-chloro-3-pyridinyl)-2-morpholin-4-ylacetonitrile
CID 90219831
2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
CID 84756567
2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
CID 84757733
4-(4-nitrophenyl)selanylmorpholine
CID 23279168

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile?
The IUPAC name of 2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile (CID 84747445) is 2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile?
The canonical SMILES for 2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile is N#CC(c1ccc([N+](=O)[O-])cc1)N1CCOCC1.
What is the InChIKey of 2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile?
The InChIKey is WDSYOXBORRTDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-9-12(14-5-7-18-8-6-14)10-1-3-11(4-2-10)15(16)17/h1-4,12H,5-8H2.
What are the key properties of 2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile?
2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile has a molecular weight of 247.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile is sourced from PubChem (CID 84747445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).