morpholin-4-ium;3,4,6-trichloro-2-nitrophenolate

C10H11Cl3N2O4 — CID 134088419

IUPACmorpholin-4-ium;3,4,6-trichloro-2-nitrophenolate
SMILESC1COCC[NH2+]1.O=[N+]([O-])c1c([O-])c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C6H2Cl3NO3.C4H9NO/c7-2-1-3(8)6(11)5(4(2)9)10(12)13;1-3-6-4-2-5-1/h1,11H;5H,1-4H2
InChIKeyFWGXUSOSQFEREI-UHFFFAOYSA-N
MW329.57 g/mol
LogP1.21
Rot. Bonds1

About morpholin-4-ium;3,4,6-trichloro-2-nitrophenolate

morpholin-4-ium;3,4,6-trichloro-2-nitrophenolate (PubChem CID 134088419) has the molecular formula C10H11Cl3N2O4 and a molecular weight of 329.57 g/mol. Its IUPAC name is morpholin-4-ium;3,4,6-trichloro-2-nitrophenolate.

Molecular Properties

Compound Namemorpholin-4-ium;3,4,6-trichloro-2-nitrophenolate
PubChem CID134088419
Molecular FormulaC10H11Cl3N2O4
Molecular Weight329.57 g/mol
Exact Mass327.98
IUPAC Namemorpholin-4-ium;3,4,6-trichloro-2-nitrophenolate
SMILESC1COCC[NH2+]1.O=[N+]([O-])c1c([O-])c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C6H2Cl3NO3.C4H9NO/c7-2-1-3(8)6(11)5(4(2)9)10(12)13;1-3-6-4-2-5-1/h1,11H;5H,1-4H2
InChIKeyFWGXUSOSQFEREI-UHFFFAOYSA-N
XLogP1.21
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.57
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 morpholin-4-ium;3,4,6-trichloro-2-nitrophenolate?
The IUPAC name of morpholin-4-ium;3,4,6-trichloro-2-nitrophenolate (CID 134088419) is morpholin-4-ium;3,4,6-trichloro-2-nitrophenolate.
What is the SMILES notation for morpholin-4-ium;3,4,6-trichloro-2-nitrophenolate?
The canonical SMILES for morpholin-4-ium;3,4,6-trichloro-2-nitrophenolate is C1COCC[NH2+]1.O=[N+]([O-])c1c([O-])c(Cl)cc(Cl)c1Cl.
What is the InChIKey of morpholin-4-ium;3,4,6-trichloro-2-nitrophenolate?
The InChIKey is FWGXUSOSQFEREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl3NO3.C4H9NO/c7-2-1-3(8)6(11)5(4(2)9)10(12)13;1-3-6-4-2-5-1/h1,11H;5H,1-4H2.
What are the key properties of morpholin-4-ium;3,4,6-trichloro-2-nitrophenolate?
morpholin-4-ium;3,4,6-trichloro-2-nitrophenolate has a molecular weight of 329.57 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-ium;3,4,6-trichloro-2-nitrophenolate is sourced from PubChem (CID 134088419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).