[3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone

C13H17N3O4 — CID 62680319

IUPAC[3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone
SMILESCNc1cc(C(=O)N2CCOCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-9-8-20-6-5-15(9)13(17)10-3-4-12(16(18)19)11(7-10)14-2/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyJFUNPHDCZRAWKY-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.50
Rot. Bonds3

About [3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone

[3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone (PubChem CID 62680319) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is [3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone
PubChem CID62680319
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name[3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone
SMILESCNc1cc(C(=O)N2CCOCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-9-8-20-6-5-15(9)13(17)10-3-4-12(16(18)19)11(7-10)14-2/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyJFUNPHDCZRAWKY-UHFFFAOYSA-N
XLogP1.50
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone
CID 62680857
[3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968190
[2-(methylamino)-4-pyridinyl]-(3-methylmorpholin-4-yl)methanone
CID 55047498
(3,4-difluorophenyl)-(3-methylmorpholin-4-yl)methanone
CID 110292238
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-(methylamino)-4-nitro-N-(oxan-3-yl)benzamide
CID 63362522
1H-indol-5-yl-(3-methylmorpholin-4-yl)methanone
CID 63717142
[3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62680478
(2-amino-5-nitrophenyl)-(3-methylmorpholin-4-yl)methanone
CID 62059334
[3-(hydroxymethyl)pyrrolidin-1-yl]-[3-(methylamino)-4-nitrophenyl]methanone
CID 115967011
(3R)-3-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
CID 99714139
(3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone
CID 43613168

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone?
The IUPAC name of [3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone (CID 62680319) is [3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone.
What is the SMILES notation for [3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone?
The canonical SMILES for [3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone is CNc1cc(C(=O)N2CCOCC2C)ccc1[N+](=O)[O-].
What is the InChIKey of [3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone?
The InChIKey is JFUNPHDCZRAWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-8-20-6-5-15(9)13(17)10-3-4-12(16(18)19)11(7-10)14-2/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of [3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone?
[3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone has a molecular weight of 279.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone is sourced from PubChem (CID 62680319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).