[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone

C14H19N3O4 — CID 104773461

IUPAC[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone
SMILESCNc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-9-7-16(8-10(2)21-9)14(18)11-5-4-6-12(17(19)20)13(11)15-3/h4-6,9-10,15H,7-8H2,1-3H3/t9-,10+
InChIKeyIJCKSRBHGBBWEX-AOOOYVTPSA-N
MW293.32 g/mol
LogP1.89
Rot. Bonds3

About [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone (PubChem CID 104773461) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone
PubChem CID104773461
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone
SMILESCNc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-9-7-16(8-10(2)21-9)14(18)11-5-4-6-12(17(19)20)13(11)15-3/h4-6,9-10,15H,7-8H2,1-3H3/t9-,10+
InChIKeyIJCKSRBHGBBWEX-AOOOYVTPSA-N
XLogP1.89
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.89
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-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone
CID 115936406
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
[2-(methylamino)-3-nitrophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 112580603
(2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958547
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404
[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone
CID 115936769
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936545
4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile
CID 115936878
(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936544
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide
CID 42944721
[2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 23968528
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 876656

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone?
The IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone (CID 104773461) is [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone.
What is the SMILES notation for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone?
The canonical SMILES for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone is CNc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cccc1[N+](=O)[O-].
What is the InChIKey of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone?
The InChIKey is IJCKSRBHGBBWEX-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9-7-16(8-10(2)21-9)14(18)11-5-4-6-12(17(19)20)13(11)15-3/h4-6,9-10,15H,7-8H2,1-3H3/t9-,10+.
What are the key properties of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone?
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone has a molecular weight of 293.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone is sourced from PubChem (CID 104773461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).