4-morpholin-4-yl-3-nitrobenzonitrile

C11H11N3O3 — CID 2805004

IUPAC4-morpholin-4-yl-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O3/c12-8-9-1-2-10(11(7-9)14(15)16)13-3-5-17-6-4-13/h1-2,7H,3-6H2
InChIKeyQXNHTFMTMLNJPO-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.30
Rot. Bonds2

About 4-morpholin-4-yl-3-nitrobenzonitrile

4-morpholin-4-yl-3-nitrobenzonitrile (PubChem CID 2805004) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 4-morpholin-4-yl-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-morpholin-4-yl-3-nitrobenzonitrile
PubChem CID2805004
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name4-morpholin-4-yl-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O3/c12-8-9-1-2-10(11(7-9)14(15)16)13-3-5-17-6-4-13/h1-2,7H,3-6H2
InChIKeyQXNHTFMTMLNJPO-UHFFFAOYSA-N
XLogP1.30
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-3-nitrobenzonitrile?
The IUPAC name of 4-morpholin-4-yl-3-nitrobenzonitrile (CID 2805004) is 4-morpholin-4-yl-3-nitrobenzonitrile.
What is the SMILES notation for 4-morpholin-4-yl-3-nitrobenzonitrile?
The canonical SMILES for 4-morpholin-4-yl-3-nitrobenzonitrile is N#Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-morpholin-4-yl-3-nitrobenzonitrile?
The InChIKey is QXNHTFMTMLNJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c12-8-9-1-2-10(11(7-9)14(15)16)13-3-5-17-6-4-13/h1-2,7H,3-6H2.
What are the key properties of 4-morpholin-4-yl-3-nitrobenzonitrile?
4-morpholin-4-yl-3-nitrobenzonitrile has a molecular weight of 233.23 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-3-nitrobenzonitrile is sourced from PubChem (CID 2805004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).