6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione

C14H13NO6 — CID 13416112

IUPAC6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
SMILESCC1(C)OC(=O)C2(CC2c2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C14H13NO6/c1-13(2)20-11(16)14(12(17)21-13)7-10(14)8-3-5-9(6-4-8)15(18)19/h3-6,10H,7H2,1-2H3
InChIKeyKUXFWMGOCNUFEC-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.90
Rot. Bonds2

About 6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione

6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione (PubChem CID 13416112) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is 6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione.

Molecular Properties

Compound Name6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
PubChem CID13416112
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Name6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
SMILESCC1(C)OC(=O)C2(CC2c2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C14H13NO6/c1-13(2)20-11(16)14(12(17)21-13)7-10(14)8-3-5-9(6-4-8)15(18)19/h3-6,10H,7H2,1-2H3
InChIKeyKUXFWMGOCNUFEC-UHFFFAOYSA-N
XLogP1.90
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione?
The IUPAC name of 6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione (CID 13416112) is 6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione.
What is the SMILES notation for 6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione?
The canonical SMILES for 6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione is CC1(C)OC(=O)C2(CC2c2ccc([N+](=O)[O-])cc2)C(=O)O1.
What is the InChIKey of 6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione?
The InChIKey is KUXFWMGOCNUFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c1-13(2)20-11(16)14(12(17)21-13)7-10(14)8-3-5-9(6-4-8)15(18)19/h3-6,10H,7H2,1-2H3.
What are the key properties of 6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione?
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione has a molecular weight of 291.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione is sourced from PubChem (CID 13416112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).