4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile

C11H10FN3O3 — CID 80748458

IUPAC4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile
SMILESN#CC1CN(c2cc(F)cc([N+](=O)[O-])c2)CCO1
InChIInChI=1S/C11H10FN3O3/c12-8-3-9(5-10(4-8)15(16)17)14-1-2-18-11(6-13)7-14/h3-5,11H,1-2,7H2
InChIKeyWVIIOQIWLOYQDO-UHFFFAOYSA-N
MW251.22 g/mol
LogP1.46
Rot. Bonds2

About 4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile

4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile (PubChem CID 80748458) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is 4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile
PubChem CID80748458
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC Name4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile
SMILESN#CC1CN(c2cc(F)cc([N+](=O)[O-])c2)CCO1
InChIInChI=1S/C11H10FN3O3/c12-8-3-9(5-10(4-8)15(16)17)14-1-2-18-11(6-13)7-14/h3-5,11H,1-2,7H2
InChIKeyWVIIOQIWLOYQDO-UHFFFAOYSA-N
XLogP1.46
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 51.46
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-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile (CID 80748458) is 4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile is N#CC1CN(c2cc(F)cc([N+](=O)[O-])c2)CCO1.
What is the InChIKey of 4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile?
The InChIKey is WVIIOQIWLOYQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3/c12-8-3-9(5-10(4-8)15(16)17)14-1-2-18-11(6-13)7-14/h3-5,11H,1-2,7H2.
What are the key properties of 4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile?
4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile has a molecular weight of 251.22 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile is sourced from PubChem (CID 80748458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).