[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(2-nitrophenyl)methanone

C17H21N3O4 — CID 46886608

IUPAC[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(2-nitrophenyl)methanone
SMILESCN1CCC=C(C2CN(C(=O)c3ccccc3[N+](=O)[O-])CCO2)C1
InChIInChI=1S/C17H21N3O4/c1-18-8-4-5-13(11-18)16-12-19(9-10-24-16)17(21)14-6-2-3-7-15(14)20(22)23/h2-3,5-7,16H,4,8-12H2,1H3
InChIKeyJMSQVQITEUKALS-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.70
Rot. Bonds3

About [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(2-nitrophenyl)methanone

[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(2-nitrophenyl)methanone (PubChem CID 46886608) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(2-nitrophenyl)methanone
PubChem CID46886608
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(2-nitrophenyl)methanone
SMILESCN1CCC=C(C2CN(C(=O)c3ccccc3[N+](=O)[O-])CCO2)C1
InChIInChI=1S/C17H21N3O4/c1-18-8-4-5-13(11-18)16-12-19(9-10-24-16)17(21)14-6-2-3-7-15(14)20(22)23/h2-3,5-7,16H,4,8-12H2,1H3
InChIKeyJMSQVQITEUKALS-UHFFFAOYSA-N
XLogP1.70
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(2-nitrophenyl)methanone (CID 46886608) is [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(2-nitrophenyl)methanone is CN1CCC=C(C2CN(C(=O)c3ccccc3[N+](=O)[O-])CCO2)C1.
What is the InChIKey of [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(2-nitrophenyl)methanone?
The InChIKey is JMSQVQITEUKALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-18-8-4-5-13(11-18)16-12-19(9-10-24-16)17(21)14-6-2-3-7-15(14)20(22)23/h2-3,5-7,16H,4,8-12H2,1H3.
What are the key properties of [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(2-nitrophenyl)methanone?
[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(2-nitrophenyl)methanone has a molecular weight of 331.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 46886608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).