4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile

C13H15N3O4 — CID 59313895

IUPAC4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(OCCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c14-10-11-1-2-13(12(9-11)16(17)18)20-8-5-15-3-6-19-7-4-15/h1-2,9H,3-8H2
InChIKeyBSORWVFWBOPTIQ-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.18
Rot. Bonds5

About 4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile

4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile (PubChem CID 59313895) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile
PubChem CID59313895
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(OCCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c14-10-11-1-2-13(12(9-11)16(17)18)20-8-5-15-3-6-19-7-4-15/h1-2,9H,3-8H2
InChIKeyBSORWVFWBOPTIQ-UHFFFAOYSA-N
XLogP1.18
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.18
H-Bond Donors ≤ 50
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-nitrobenzaldehyde
CID 23117913
4-[2-(4-nitronaphthalen-1-yl)oxyethyl]morpholine
CID 11991204
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
4-methoxy-3-(3-morpholin-4-ylpropoxy)benzonitrile
CID 10356088
4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile
CID 175150111
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile
CID 47458913
3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 112688054
4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline
CID 168991995
1-[2-(2-morpholin-4-ylethoxy)-5-nitrophenyl]ethanol
CID 116541854
4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 16558707
4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile
CID 63904982
1-[2-(4-fluoro-2-nitrophenoxy)ethyl]piperazine
CID 62368022

Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile?
The IUPAC name of 4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile (CID 59313895) is 4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile?
The canonical SMILES for 4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile is N#Cc1ccc(OCCN2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile?
The InChIKey is BSORWVFWBOPTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-10-11-1-2-13(12(9-11)16(17)18)20-8-5-15-3-6-19-7-4-15/h1-2,9H,3-8H2.
What are the key properties of 4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile?
4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile has a molecular weight of 277.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile is sourced from PubChem (CID 59313895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).