5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile

C13H16N4O3 — CID 115348699

IUPAC5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile
SMILESN#Cc1cc(NCCN2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c14-10-11-9-12(1-2-13(11)17(18)19)15-3-4-16-5-7-20-8-6-16/h1-2,9,15H,3-8H2
InChIKeyRNRQTHLGBIZVNL-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.21
Rot. Bonds5

About 5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile

5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile (PubChem CID 115348699) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile
PubChem CID115348699
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile
SMILESN#Cc1cc(NCCN2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c14-10-11-9-12(1-2-13(11)17(18)19)15-3-4-16-5-7-20-8-6-16/h1-2,9,15H,3-8H2
InChIKeyRNRQTHLGBIZVNL-UHFFFAOYSA-N
XLogP1.21
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.21
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'}

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Related Compounds

5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 115349362
3-ethoxy-N-(2-morpholin-4-ylethyl)-4-nitroaniline
CID 63671087
2-nitro-5-[2-(oxolan-3-yl)ethylamino]benzonitrile
CID 104844378
2-amino-5-(3-morpholin-4-ylpropylamino)benzonitrile
CID 115499071
N-(2-morpholin-4-ylethyl)-2-nitro-5-pyrrolidin-1-ylaniline
CID 2915968
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
3-(2-morpholin-4-ylethylamino)benzonitrile
CID 28581021
6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile
CID 103471217
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]benzonitrile
CID 118401087
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200

Frequently Asked Questions

What is the IUPAC name of 5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile?
The IUPAC name of 5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile (CID 115348699) is 5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile?
The canonical SMILES for 5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile is N#Cc1cc(NCCN2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile?
The InChIKey is RNRQTHLGBIZVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-10-11-9-12(1-2-13(11)17(18)19)15-3-4-16-5-7-20-8-6-16/h1-2,9,15H,3-8H2.
What are the key properties of 5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile?
5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile has a molecular weight of 276.30 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile is sourced from PubChem (CID 115348699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).