2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile

C13H15N3O4 — CID 102932795

IUPAC2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2C#N)CC(CO)O1
InChIInChI=1S/C13H15N3O4/c1-9-6-15(7-12(8-17)20-9)13-3-2-11(16(18)19)4-10(13)5-14/h2-4,9,12,17H,6-8H2,1H3
InChIKeyNTTMYZRYNPLXFP-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.05
Rot. Bonds3

About 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile

2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile (PubChem CID 102932795) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile
PubChem CID102932795
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2C#N)CC(CO)O1
InChIInChI=1S/C13H15N3O4/c1-9-6-15(7-12(8-17)20-9)13-3-2-11(16(18)19)4-10(13)5-14/h2-4,9,12,17H,6-8H2,1H3
InChIKeyNTTMYZRYNPLXFP-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol
CID 102935104
[6-methyl-4-(4-nitrophenyl)morpholin-2-yl]methanol
CID 102935166
[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol
CID 102933448
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 81219847
2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzonitrile
CID 107934248
[6-methyl-4-(5-methyl-2-nitrophenyl)morpholin-2-yl]methanol
CID 102935110
(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine
CID 100804874
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone
CID 102934573
5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006633
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile
CID 124863325
[4-(5-methoxy-2-nitrophenyl)-6-methylmorpholin-2-yl]methanol
CID 102935192
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile (CID 102932795) is 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile is CC1CN(c2ccc([N+](=O)[O-])cc2C#N)CC(CO)O1.
What is the InChIKey of 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile?
The InChIKey is NTTMYZRYNPLXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-9-6-15(7-12(8-17)20-9)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)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile?
2-[2-(hydroxymethyl)-6-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)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 102932795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).