3-methoxy-3-(4-nitrophenyl)-1,2-dioxaspiro[5.5]undec-4-ene

C16H19NO5 — CID 10709700

IUPAC3-methoxy-3-(4-nitrophenyl)-1,2-dioxaspiro[5.5]undec-4-ene
SMILESCOC1(c2ccc([N+](=O)[O-])cc2)C=CC2(CCCCC2)OO1
InChIInChI=1S/C16H19NO5/c1-20-16(13-5-7-14(8-6-13)17(18)19)12-11-15(21-22-16)9-3-2-4-10-15/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyIOXGCFKOLXHVQN-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.61
Rot. Bonds3

About 3-methoxy-3-(4-nitrophenyl)-1,2-dioxaspiro[5.5]undec-4-ene

3-methoxy-3-(4-nitrophenyl)-1,2-dioxaspiro[5.5]undec-4-ene (PubChem CID 10709700) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-methoxy-3-(4-nitrophenyl)-1,2-dioxaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name3-methoxy-3-(4-nitrophenyl)-1,2-dioxaspiro[5.5]undec-4-ene
PubChem CID10709700
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name3-methoxy-3-(4-nitrophenyl)-1,2-dioxaspiro[5.5]undec-4-ene
SMILESCOC1(c2ccc([N+](=O)[O-])cc2)C=CC2(CCCCC2)OO1
InChIInChI=1S/C16H19NO5/c1-20-16(13-5-7-14(8-6-13)17(18)19)12-11-15(21-22-16)9-3-2-4-10-15/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyIOXGCFKOLXHVQN-UHFFFAOYSA-N
XLogP3.61
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-(4-nitrophenyl)-1,2-dioxaspiro[5.5]undec-4-ene?
The IUPAC name of 3-methoxy-3-(4-nitrophenyl)-1,2-dioxaspiro[5.5]undec-4-ene (CID 10709700) is 3-methoxy-3-(4-nitrophenyl)-1,2-dioxaspiro[5.5]undec-4-ene.
What is the SMILES notation for 3-methoxy-3-(4-nitrophenyl)-1,2-dioxaspiro[5.5]undec-4-ene?
The canonical SMILES for 3-methoxy-3-(4-nitrophenyl)-1,2-dioxaspiro[5.5]undec-4-ene is COC1(c2ccc([N+](=O)[O-])cc2)C=CC2(CCCCC2)OO1.
What is the InChIKey of 3-methoxy-3-(4-nitrophenyl)-1,2-dioxaspiro[5.5]undec-4-ene?
The InChIKey is IOXGCFKOLXHVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-20-16(13-5-7-14(8-6-13)17(18)19)12-11-15(21-22-16)9-3-2-4-10-15/h5-8,11-12H,2-4,9-10H2,1H3.
What are the key properties of 3-methoxy-3-(4-nitrophenyl)-1,2-dioxaspiro[5.5]undec-4-ene?
3-methoxy-3-(4-nitrophenyl)-1,2-dioxaspiro[5.5]undec-4-ene has a molecular weight of 305.33 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-(4-nitrophenyl)-1,2-dioxaspiro[5.5]undec-4-ene is sourced from PubChem (CID 10709700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).