4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile

C13H13N3O4 — CID 79674820

IUPAC4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile
SMILESN#CC1CN(CC(=O)c2ccc([N+](=O)[O-])cc2)CCO1
InChIInChI=1S/C13H13N3O4/c14-7-12-8-15(5-6-20-12)9-13(17)10-1-3-11(4-2-10)16(18)19/h1-4,12H,5-6,8-9H2
InChIKeyTXKBEIAHIXNIMS-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.00
Rot. Bonds4

About 4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile

4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile (PubChem CID 79674820) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile
PubChem CID79674820
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile
SMILESN#CC1CN(CC(=O)c2ccc([N+](=O)[O-])cc2)CCO1
InChIInChI=1S/C13H13N3O4/c14-7-12-8-15(5-6-20-12)9-13(17)10-1-3-11(4-2-10)16(18)19/h1-4,12H,5-6,8-9H2
InChIKeyTXKBEIAHIXNIMS-UHFFFAOYSA-N
XLogP1.00
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-oxo-2-thiophen-2-ylethyl)morpholine-2-carbonitrile
CID 79674560
2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone
CID 103535597
2-(2-cyanomorpholin-4-yl)-N-(2-cyanophenyl)acetamide
CID 79674698
4-(4-propanoylphenyl)morpholine-2-carbonitrile
CID 114065848
2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 43797267
4-(2-oxobutyl)morpholine-2-carbonitrile
CID 79675265
2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide
CID 78946196
4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile
CID 80748458
3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid
CID 82784039
1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone
CID 62206811
4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile
CID 78967307
4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile
CID 78945982

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile (CID 79674820) is 4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile is N#CC1CN(CC(=O)c2ccc([N+](=O)[O-])cc2)CCO1.
What is the InChIKey of 4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile?
The InChIKey is TXKBEIAHIXNIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c14-7-12-8-15(5-6-20-12)9-13(17)10-1-3-11(4-2-10)16(18)19/h1-4,12H,5-6,8-9H2.
What are the key properties of 4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile?
4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile has a molecular weight of 275.26 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile is sourced from PubChem (CID 79674820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).