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

C17H21N3O4 — CID 46886612

IUPAC[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(3-nitrophenyl)methanone
SMILESCN1CCC=C(C2CN(C(=O)c3cccc([N+](=O)[O-])c3)CCO2)C1
InChIInChI=1S/C17H21N3O4/c1-18-7-3-5-14(11-18)16-12-19(8-9-24-16)17(21)13-4-2-6-15(10-13)20(22)23/h2,4-6,10,16H,3,7-9,11-12H2,1H3
InChIKeyOEBDRQPQNSAAMB-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.70
Rot. Bonds3

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

[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(3-nitrophenyl)methanone (PubChem CID 46886612) 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]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(3-nitrophenyl)methanone
PubChem CID46886612
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]-(3-nitrophenyl)methanone
SMILESCN1CCC=C(C2CN(C(=O)c3cccc([N+](=O)[O-])c3)CCO2)C1
InChIInChI=1S/C17H21N3O4/c1-18-7-3-5-14(11-18)16-12-19(8-9-24-16)17(21)13-4-2-6-15(10-13)20(22)23/h2,4-6,10,16H,3,7-9,11-12H2,1H3
InChIKeyOEBDRQPQNSAAMB-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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Related Compounds

[2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone
CID 121134777
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
CID 2832217
[2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 60587125
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970
[2-(3,5-dichlorophenyl)morpholin-4-yl]-(4-nitrophenyl)methanone
CID 121134485
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95317819
(1,1-dioxo-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone
CID 118061580
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457

Frequently Asked Questions

What is the IUPAC name of [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(3-nitrophenyl)methanone (CID 46886612) is [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(3-nitrophenyl)methanone is CN1CCC=C(C2CN(C(=O)c3cccc([N+](=O)[O-])c3)CCO2)C1.
What is the InChIKey of [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(3-nitrophenyl)methanone?
The InChIKey is OEBDRQPQNSAAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-18-7-3-5-14(11-18)16-12-19(8-9-24-16)17(21)13-4-2-6-15(10-13)20(22)23/h2,4-6,10,16H,3,7-9,11-12H2,1H3.
What are the key properties of [2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(3-nitrophenyl)methanone?
[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(3-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]-(3-nitrophenyl)methanone is sourced from PubChem (CID 46886612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).