[2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone

C18H18N2O4 — CID 121134777

IUPAC[2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone
SMILESCc1ccc(C2CN(C(=O)c3cccc([N+](=O)[O-])c3)CCO2)cc1
InChIInChI=1S/C18H18N2O4/c1-13-5-7-14(8-6-13)17-12-19(9-10-24-17)18(21)15-3-2-4-16(11-15)20(22)23/h2-8,11,17H,9-10,12H2,1H3
InChIKeyCWFXHFVEAFYNOE-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.12
Rot. Bonds3

About [2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone

[2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone (PubChem CID 121134777) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is [2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone
PubChem CID121134777
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name[2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone
SMILESCc1ccc(C2CN(C(=O)c3cccc([N+](=O)[O-])c3)CCO2)cc1
InChIInChI=1S/C18H18N2O4/c1-13-5-7-14(8-6-13)17-12-19(9-10-24-17)18(21)15-3-2-4-16(11-15)20(22)23/h2-8,11,17H,9-10,12H2,1H3
InChIKeyCWFXHFVEAFYNOE-UHFFFAOYSA-N
XLogP3.12
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 60587125
[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(3-nitrophenyl)methanone
CID 46886612
methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate
CID 55947888
(2S)-N-(3-nitrophenyl)-2-phenylmorpholine-4-carboxamide
CID 32840083
[4-(dimethylamino)phenyl]-[2-(4-methylphenyl)morpholin-4-yl]methanone
CID 121134770
[2-(3,5-dichlorophenyl)morpholin-4-yl]-(4-nitrophenyl)methanone
CID 121134485
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
CID 2832217
[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 38374133
[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 38374136
[2-(4-bromophenyl)morpholin-4-yl]-(3-chlorophenyl)methanone
CID 47913302
[2-(3,5-dichlorophenyl)morpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 121134505

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone (CID 121134777) is [2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone is Cc1ccc(C2CN(C(=O)c3cccc([N+](=O)[O-])c3)CCO2)cc1.
What is the InChIKey of [2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone?
The InChIKey is CWFXHFVEAFYNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-13-5-7-14(8-6-13)17-12-19(9-10-24-17)18(21)15-3-2-4-16(11-15)20(22)23/h2-8,11,17H,9-10,12H2,1H3.
What are the key properties of [2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone?
[2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone has a molecular weight of 326.35 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 121134777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).