2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzonitrile

C13H15N3O3 — CID 4567571

IUPAC2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzonitrile
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2C#N)CC(C)O1
InChIInChI=1S/C13H15N3O3/c1-9-7-15(8-10(2)19-9)13-4-3-12(16(17)18)5-11(13)6-14/h3-5,9-10H,7-8H2,1-2H3
InChIKeyBETHHWMSPNBMSR-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.08
Rot. Bonds2

About 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzonitrile

2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzonitrile (PubChem CID 4567571) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzonitrile
PubChem CID4567571
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzonitrile
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2C#N)CC(C)O1
InChIInChI=1S/C13H15N3O3/c1-9-7-15(8-10(2)19-9)13-4-3-12(16(17)18)5-11(13)6-14/h3-5,9-10H,7-8H2,1-2H3
InChIKeyBETHHWMSPNBMSR-UHFFFAOYSA-N
XLogP2.08
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzonitrile (CID 4567571) is 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzonitrile is CC1CN(c2ccc([N+](=O)[O-])cc2C#N)CC(C)O1.
What is the InChIKey of 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzonitrile?
The InChIKey is BETHHWMSPNBMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-7-15(8-10(2)19-9)13-4-3-12(16(17)18)5-11(13)6-14/h3-5,9-10H,7-8H2,1-2H3.
What are the key properties of 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzonitrile?
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 4567571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).