[2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone

C14H17ClN2O4 — CID 81213777

IUPAC[2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CC(CCl)OCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O4/c1-9-3-4-11(5-13(9)17(19)20)14(18)16-7-12(6-15)21-8-10(16)2/h3-5,10,12H,6-8H2,1-2H3
InChIKeyCGTUXLSQGZVMFS-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.37
Rot. Bonds3

About [2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone

[2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone (PubChem CID 81213777) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is [2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
PubChem CID81213777
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name[2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CC(CCl)OCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O4/c1-9-3-4-11(5-13(9)17(19)20)14(18)16-7-12(6-15)21-8-10(16)2/h3-5,10,12H,6-8H2,1-2H3
InChIKeyCGTUXLSQGZVMFS-UHFFFAOYSA-N
XLogP2.37
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(chloromethyl)-5-methylmorpholin-4-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 107672999
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone
CID 81213687
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 102787401
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-fluorophenyl)methanone
CID 81211311
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(furan-3-yl)methanone
CID 81212545
(2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 115931366
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone
CID 115869211
[2-(chloromethyl)azepan-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 116639063
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 82815850
[2-(chloromethyl)-5-methylmorpholin-4-yl]-pyridin-3-ylmethanone
CID 81211730
(2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone
CID 62680857

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone (CID 81213777) is [2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)N2CC(CCl)OCC2C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is CGTUXLSQGZVMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-9-3-4-11(5-13(9)17(19)20)14(18)16-7-12(6-15)21-8-10(16)2/h3-5,10,12H,6-8H2,1-2H3.
What are the key properties of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone?
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 312.75 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 81213777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).