5',5'-dimethyl-2-[(E)-2-(2-nitrophenyl)ethenyl]spiro[1,2-dihydroindene-3,2'-cyclohexane]-1',3'-dione

C24H23NO4 — CID 132602793

IUPAC5',5'-dimethyl-2-[(E)-2-(2-nitrophenyl)ethenyl]spiro[1,2-dihydroindene-3,2'-cyclohexane]-1',3'-dione
SMILESCC1(C)CC(=O)C2(C(=O)C1)c1ccccc1CC2/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H23NO4/c1-23(2)14-21(26)24(22(27)15-23)18(13-17-8-3-5-9-19(17)24)12-11-16-7-4-6-10-20(16)25(28)29/h3-12,18H,13-15H2,1-2H3/b12-11+
InChIKeyFTFICIDRDYKTKJ-VAWYXSNFSA-N
MW389.45 g/mol
LogP4.68
Rot. Bonds3

About 5',5'-dimethyl-2-[(E)-2-(2-nitrophenyl)ethenyl]spiro[1,2-dihydroindene-3,2'-cyclohexane]-1',3'-dione

5',5'-dimethyl-2-[(E)-2-(2-nitrophenyl)ethenyl]spiro[1,2-dihydroindene-3,2'-cyclohexane]-1',3'-dione (PubChem CID 132602793) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 5',5'-dimethyl-2-[(E)-2-(2-nitrophenyl)ethenyl]spiro[1,2-dihydroindene-3,2'-cyclohexane]-1',3'-dione.

Molecular Properties

Compound Name5',5'-dimethyl-2-[(E)-2-(2-nitrophenyl)ethenyl]spiro[1,2-dihydroindene-3,2'-cyclohexane]-1',3'-dione
PubChem CID132602793
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name5',5'-dimethyl-2-[(E)-2-(2-nitrophenyl)ethenyl]spiro[1,2-dihydroindene-3,2'-cyclohexane]-1',3'-dione
SMILESCC1(C)CC(=O)C2(C(=O)C1)c1ccccc1CC2/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H23NO4/c1-23(2)14-21(26)24(22(27)15-23)18(13-17-8-3-5-9-19(17)24)12-11-16-7-4-6-10-20(16)25(28)29/h3-12,18H,13-15H2,1-2H3/b12-11+
InChIKeyFTFICIDRDYKTKJ-VAWYXSNFSA-N
XLogP4.68
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5',5'-dimethyl-2-[(E)-2-(2-nitrophenyl)ethenyl]spiro[1,2-dihydroindene-3,2'-cyclohexane]-1',3'-dione?
The IUPAC name of 5',5'-dimethyl-2-[(E)-2-(2-nitrophenyl)ethenyl]spiro[1,2-dihydroindene-3,2'-cyclohexane]-1',3'-dione (CID 132602793) is 5',5'-dimethyl-2-[(E)-2-(2-nitrophenyl)ethenyl]spiro[1,2-dihydroindene-3,2'-cyclohexane]-1',3'-dione.
What is the SMILES notation for 5',5'-dimethyl-2-[(E)-2-(2-nitrophenyl)ethenyl]spiro[1,2-dihydroindene-3,2'-cyclohexane]-1',3'-dione?
The canonical SMILES for 5',5'-dimethyl-2-[(E)-2-(2-nitrophenyl)ethenyl]spiro[1,2-dihydroindene-3,2'-cyclohexane]-1',3'-dione is CC1(C)CC(=O)C2(C(=O)C1)c1ccccc1CC2/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5',5'-dimethyl-2-[(E)-2-(2-nitrophenyl)ethenyl]spiro[1,2-dihydroindene-3,2'-cyclohexane]-1',3'-dione?
The InChIKey is FTFICIDRDYKTKJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H23NO4/c1-23(2)14-21(26)24(22(27)15-23)18(13-17-8-3-5-9-19(17)24)12-11-16-7-4-6-10-20(16)25(28)29/h3-12,18H,13-15H2,1-2H3/b12-11+.
What are the key properties of 5',5'-dimethyl-2-[(E)-2-(2-nitrophenyl)ethenyl]spiro[1,2-dihydroindene-3,2'-cyclohexane]-1',3'-dione?
5',5'-dimethyl-2-[(E)-2-(2-nitrophenyl)ethenyl]spiro[1,2-dihydroindene-3,2'-cyclohexane]-1',3'-dione has a molecular weight of 389.45 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5',5'-dimethyl-2-[(E)-2-(2-nitrophenyl)ethenyl]spiro[1,2-dihydroindene-3,2'-cyclohexane]-1',3'-dione is sourced from PubChem (CID 132602793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).