2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile

C13H15N3O4 — CID 81219847

IUPAC2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile
SMILESCC1COC(CO)CN1c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H15N3O4/c1-9-8-20-12(7-17)6-15(9)13-3-2-11(16(18)19)4-10(13)5-14/h2-4,9,12,17H,6-8H2,1H3
InChIKeyLFXHIDGISDPZQL-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.05
Rot. Bonds3

About 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile

2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile (PubChem CID 81219847) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile
PubChem CID81219847
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile
SMILESCC1COC(CO)CN1c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H15N3O4/c1-9-8-20-12(7-17)6-15(9)13-3-2-11(16(18)19)4-10(13)5-14/h2-4,9,12,17H,6-8H2,1H3
InChIKeyLFXHIDGISDPZQL-UHFFFAOYSA-N
XLogP1.05
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.05
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 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-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-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-methylbenzonitrile
CID 107927682
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 102932795
[4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol
CID 81218880
[5-methyl-4-(4-nitro-2-pyridinyl)morpholin-2-yl]methanol
CID 81219361
4-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile
CID 81202955
[5-methyl-4-(5-nitropyrimidin-2-yl)morpholin-2-yl]methanol
CID 81218886
[4-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-nitrophenyl]-phenylmethanone
CID 97322036
2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile
CID 81203842
[5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol
CID 81217943
2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline
CID 62506629
[5-methyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 81213298
1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone
CID 81204142

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile (CID 81219847) is 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile is CC1COC(CO)CN1c1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile?
The InChIKey is LFXHIDGISDPZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-9-8-20-12(7-17)6-15(9)13-3-2-11(16(18)19)4-10(13)5-14/h2-4,9,12,17H,6-8H2,1H3.
What are the key properties of 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile?
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile has a molecular weight of 277.28 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 81219847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).