(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone

C14H18N2O4 — CID 5198089

IUPAC(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CC(C)OC(C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-9-7-15(8-10(2)20-9)14(17)12-5-4-6-13(11(12)3)16(18)19/h4-6,9-10H,7-8H2,1-3H3
InChIKeyCYYXSGKPIOBFPK-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.15
Rot. Bonds2

About (2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone

(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone (PubChem CID 5198089) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
PubChem CID5198089
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CC(C)OC(C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-9-7-15(8-10(2)20-9)14(17)12-5-4-6-13(11(12)3)16(18)19/h4-6,9-10H,7-8H2,1-3H3
InChIKeyCYYXSGKPIOBFPK-UHFFFAOYSA-N
XLogP2.15
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.15
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-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958547
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone
CID 104773461
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564865
2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116680816
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(2-fluoro-3-methylphenyl)methanone
CID 103933005
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-3-methyl-4-nitrobenzamide
CID 42944721
[1-(2-methyl-3-nitrobenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38490741
[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 (2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of (2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone (CID 5198089) is (2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for (2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for (2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone is Cc1c(C(=O)N2CC(C)OC(C)C2)cccc1[N+](=O)[O-].
What is the InChIKey of (2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is CYYXSGKPIOBFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-7-15(8-10(2)20-9)14(17)12-5-4-6-13(11(12)3)16(18)19/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of (2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone?
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 278.31 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 5198089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).