3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile

C13H15N3O4 — CID 102635172

IUPAC3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile
SMILESCC1CNCC(COc2cccc(C#N)c2[N+](=O)[O-])O1
InChIInChI=1S/C13H15N3O4/c1-9-6-15-7-11(20-9)8-19-12-4-2-3-10(5-14)13(12)16(17)18/h2-4,9,11,15H,6-8H2,1H3
InChIKeyLTXVFHWJDZVTPY-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.22
Rot. Bonds4

About 3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile

3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile (PubChem CID 102635172) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile
PubChem CID102635172
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile
SMILESCC1CNCC(COc2cccc(C#N)c2[N+](=O)[O-])O1
InChIInChI=1S/C13H15N3O4/c1-9-6-15-7-11(20-9)8-19-12-4-2-3-10(5-14)13(12)16(17)18/h2-4,9,11,15H,6-8H2,1H3
InChIKeyLTXVFHWJDZVTPY-UHFFFAOYSA-N
XLogP1.22
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-6-[(5-methyl-2-nitrophenoxy)methyl]morpholine
CID 102634814
2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine
CID 102635311
2-[(4,5-dichloro-2-nitrophenoxy)methyl]-6-methylmorpholine
CID 102634870
4-[(6-methylmorpholin-2-yl)methoxy]-3-nitrobenzamide
CID 102635015
2-[(2-bromophenoxy)methyl]-6-methylmorpholine
CID 82307606
3-(3-aminopropoxy)-2-nitrobenzonitrile
CID 104720182
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)oxymethyl]-6-methylmorpholine
CID 102634942
2-methyl-6-[[2-(trifluoromethyl)phenoxy]methyl]morpholine
CID 102635361
3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile
CID 104720201
2-[(5-methyloxolan-2-yl)methoxy]benzonitrile
CID 103134244
(2R,6R)-2-methyl-6-(phenoxymethyl)morpholine
CID 95439704
2-methyl-6-[(4-nitrophenyl)methyl]morpholine
CID 82291579

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile?
The IUPAC name of 3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile (CID 102635172) is 3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile?
The canonical SMILES for 3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile is CC1CNCC(COc2cccc(C#N)c2[N+](=O)[O-])O1.
What is the InChIKey of 3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile?
The InChIKey is LTXVFHWJDZVTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-9-6-15-7-11(20-9)8-19-12-4-2-3-10(5-14)13(12)16(17)18/h2-4,9,11,15H,6-8H2,1H3.
What are the key properties of 3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile?
3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile has a molecular weight of 277.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylmorpholin-2-yl)methoxy]-2-nitrobenzonitrile is sourced from PubChem (CID 102635172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).