4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane

C15H20N2O4S — CID 122138951

IUPAC4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane
SMILESCOc1cc(N2CCSC3(CCOCC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4S/c1-20-14-10-12(2-3-13(14)17(18)19)16-6-9-22-15(11-16)4-7-21-8-5-15/h2-3,10H,4-9,11H2,1H3
InChIKeyCNHWPVQDNRYVRM-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.71
Rot. Bonds3

About 4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane

4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane (PubChem CID 122138951) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane
PubChem CID122138951
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane
SMILESCOc1cc(N2CCSC3(CCOCC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4S/c1-20-14-10-12(2-3-13(14)17(18)19)16-6-9-22-15(11-16)4-7-21-8-5-15/h2-3,10H,4-9,11H2,1H3
InChIKeyCNHWPVQDNRYVRM-UHFFFAOYSA-N
XLogP2.71
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.71
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-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane?
The IUPAC name of 4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane (CID 122138951) is 4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane.
What is the SMILES notation for 4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane?
The canonical SMILES for 4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane is COc1cc(N2CCSC3(CCOCC3)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane?
The InChIKey is CNHWPVQDNRYVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-20-14-10-12(2-3-13(14)17(18)19)16-6-9-22-15(11-16)4-7-21-8-5-15/h2-3,10H,4-9,11H2,1H3.
What are the key properties of 4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane?
4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane has a molecular weight of 324.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane is sourced from PubChem (CID 122138951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).