2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine

C15H15ClN2O3S — CID 51120706

IUPAC2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine
SMILESO=[N+]([O-])c1cc(CN2CCOC(c3ccc(Cl)cc3)C2)cs1
InChIInChI=1S/C15H15ClN2O3S/c16-13-3-1-12(2-4-13)14-9-17(5-6-21-14)8-11-7-15(18(19)20)22-10-11/h1-4,7,10,14H,5-6,8-9H2
InChIKeyIWRIDUUJUZJQKV-UHFFFAOYSA-N
MW338.82 g/mol
LogP3.88
Rot. Bonds4

About 2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine

2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine (PubChem CID 51120706) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine
PubChem CID51120706
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine
SMILESO=[N+]([O-])c1cc(CN2CCOC(c3ccc(Cl)cc3)C2)cs1
InChIInChI=1S/C15H15ClN2O3S/c16-13-3-1-12(2-4-13)14-9-17(5-6-21-14)8-11-7-15(18(19)20)22-10-11/h1-4,7,10,14H,5-6,8-9H2
InChIKeyIWRIDUUJUZJQKV-UHFFFAOYSA-N
XLogP3.88
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.88
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 2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine?
The IUPAC name of 2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine (CID 51120706) is 2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine?
The canonical SMILES for 2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine is O=[N+]([O-])c1cc(CN2CCOC(c3ccc(Cl)cc3)C2)cs1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine?
The InChIKey is IWRIDUUJUZJQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c16-13-3-1-12(2-4-13)14-9-17(5-6-21-14)8-11-7-15(18(19)20)22-10-11/h1-4,7,10,14H,5-6,8-9H2.
What are the key properties of 2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine?
2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine has a molecular weight of 338.82 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[(5-nitrothiophen-3-yl)methyl]morpholine is sourced from PubChem (CID 51120706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).