4,4-dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione

C18H21NO5 — CID 2904447

IUPAC4,4-dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione
SMILESCC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21NO5/c1-17(2)14(12-7-6-8-13(11-12)19(22)23)24-16(21)18(15(17)20)9-4-3-5-10-18/h6-8,11,14H,3-5,9-10H2,1-2H3
InChIKeyPMHVYPKNSLANMB-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.74
Rot. Bonds2

About 4,4-dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione

4,4-dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione (PubChem CID 2904447) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4,4-dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione.

Molecular Properties

Compound Name4,4-dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione
PubChem CID2904447
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name4,4-dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione
SMILESCC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21NO5/c1-17(2)14(12-7-6-8-13(11-12)19(22)23)24-16(21)18(15(17)20)9-4-3-5-10-18/h6-8,11,14H,3-5,9-10H2,1-2H3
InChIKeyPMHVYPKNSLANMB-UHFFFAOYSA-N
XLogP3.74
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 4,4-dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione?
The IUPAC name of 4,4-dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione (CID 2904447) is 4,4-dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione.
What is the SMILES notation for 4,4-dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione?
The canonical SMILES for 4,4-dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione is CC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4,4-dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione?
The InChIKey is PMHVYPKNSLANMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-17(2)14(12-7-6-8-13(11-12)19(22)23)24-16(21)18(15(17)20)9-4-3-5-10-18/h6-8,11,14H,3-5,9-10H2,1-2H3.
What are the key properties of 4,4-dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione?
4,4-dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione has a molecular weight of 331.37 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione is sourced from PubChem (CID 2904447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).