4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one

C12H14N2O4 — CID 165482127

IUPAC4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one
SMILESCc1ccc([N+](=O)[O-])c(N2CCOCC2=O)c1C
InChIInChI=1S/C12H14N2O4/c1-8-3-4-10(14(16)17)12(9(8)2)13-5-6-18-7-11(13)15/h3-4H,5-7H2,1-2H3
InChIKeyBJMNIGWYVSFIEL-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.57
Rot. Bonds2

About 4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one

4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one (PubChem CID 165482127) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one.

Molecular Properties

Compound Name4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one
PubChem CID165482127
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one
SMILESCc1ccc([N+](=O)[O-])c(N2CCOCC2=O)c1C
InChIInChI=1S/C12H14N2O4/c1-8-3-4-10(14(16)17)12(9(8)2)13-5-6-18-7-11(13)15/h3-4H,5-7H2,1-2H3
InChIKeyBJMNIGWYVSFIEL-UHFFFAOYSA-N
XLogP1.57
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.57
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

4-(4-methyl-3-nitrophenyl)morpholin-3-one
CID 165481709
4-(3-amino-4-nitrophenyl)morpholin-3-one
CID 66869728
1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168501097
1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670418
4-(2-chloro-4-nitrophenyl)morpholin-3-one
CID 69051891
4-(2-bromo-4-nitrophenyl)morpholin-3-one
CID 165482133
4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid
CID 82513246
dimethyl 3-(2-fluoro-3-methyl-6-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632831
4-(3-chloro-2-methylphenyl)morpholin-3-one
CID 165473298
6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine
CID 54011727
4-(4-bromo-3,5-dimethylphenyl)morpholin-3-one
CID 66816624
N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide
CID 100632929

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one?
The IUPAC name of 4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one (CID 165482127) is 4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one.
What is the SMILES notation for 4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one?
The canonical SMILES for 4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one is Cc1ccc([N+](=O)[O-])c(N2CCOCC2=O)c1C.
What is the InChIKey of 4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one?
The InChIKey is BJMNIGWYVSFIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8-3-4-10(14(16)17)12(9(8)2)13-5-6-18-7-11(13)15/h3-4H,5-7H2,1-2H3.
What are the key properties of 4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one?
4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one has a molecular weight of 250.25 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethyl-6-nitrophenyl)morpholin-3-one is sourced from PubChem (CID 165482127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).