4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile

C13H15N3O4 — CID 175150111

IUPAC4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(C(O)CN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c14-8-10-1-2-11(12(7-10)16(18)19)13(17)9-15-3-5-20-6-4-15/h1-2,7,13,17H,3-6,9H2
InChIKeyXNYREJMQUQGBCV-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.83
Rot. Bonds4

About 4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile

4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile (PubChem CID 175150111) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile
PubChem CID175150111
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(C(O)CN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c14-8-10-1-2-11(12(7-10)16(18)19)13(17)9-15-3-5-20-6-4-15/h1-2,7,13,17H,3-6,9H2
InChIKeyXNYREJMQUQGBCV-UHFFFAOYSA-N
XLogP0.83
TPSA99.63 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 ≤ 50.83
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

4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile
CID 59313895
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133478994
4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
CID 171881893
(2S,3S)-3-hydroxy-2-(morpholin-4-ylmethyl)-3-(4-nitrophenyl)propanenitrile
CID 94796317
3-nitro-4-(1-oxopropan-2-yl)benzonitrile
CID 134639457
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
2-(2-methyl-5-nitrophenyl)-3-morpholin-4-ylpropanenitrile;hydrochloride
CID 134086456
3-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-4-nitrobenzonitrile
CID 133478177
2-amino-3-(1-morpholin-4-ylpropan-2-yl)benzimidazole-5-carbonitrile
CID 104714905
5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile
CID 115348699

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile?
The IUPAC name of 4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile (CID 175150111) is 4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile is N#Cc1ccc(C(O)CN2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile?
The InChIKey is XNYREJMQUQGBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-8-10-1-2-11(12(7-10)16(18)19)13(17)9-15-3-5-20-6-4-15/h1-2,7,13,17H,3-6,9H2.
What are the key properties of 4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile?
4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile has a molecular weight of 277.28 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile is sourced from PubChem (CID 175150111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).