4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine

C14H13ClN4O3 — CID 59587987

IUPAC4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine
SMILESO=[N+]([O-])c1cc(-c2ccnc(Cl)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C14H13ClN4O3/c15-14-16-2-1-13(17-14)10-7-11(9-12(8-10)19(20)21)18-3-5-22-6-4-18/h1-2,7-9H,3-6H2
InChIKeyJEASDYZGEVFVMJ-UHFFFAOYSA-N
MW320.74 g/mol
LogP2.54
Rot. Bonds3

About 4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine

4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine (PubChem CID 59587987) has the molecular formula C14H13ClN4O3 and a molecular weight of 320.74 g/mol. Its IUPAC name is 4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine.

Molecular Properties

Compound Name4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine
PubChem CID59587987
Molecular FormulaC14H13ClN4O3
Molecular Weight320.74 g/mol
Exact Mass320.07
IUPAC Name4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine
SMILESO=[N+]([O-])c1cc(-c2ccnc(Cl)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C14H13ClN4O3/c15-14-16-2-1-13(17-14)10-7-11(9-12(8-10)19(20)21)18-3-5-22-6-4-18/h1-2,7-9H,3-6H2
InChIKeyJEASDYZGEVFVMJ-UHFFFAOYSA-N
XLogP2.54
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine?
The IUPAC name of 4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine (CID 59587987) is 4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine.
What is the SMILES notation for 4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine?
The canonical SMILES for 4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine is O=[N+]([O-])c1cc(-c2ccnc(Cl)n2)cc(N2CCOCC2)c1.
What is the InChIKey of 4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine?
The InChIKey is JEASDYZGEVFVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O3/c15-14-16-2-1-13(17-14)10-7-11(9-12(8-10)19(20)21)18-3-5-22-6-4-18/h1-2,7-9H,3-6H2.
What are the key properties of 4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine?
4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine has a molecular weight of 320.74 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloropyrimidin-4-yl)-5-nitrophenyl]morpholine is sourced from PubChem (CID 59587987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).