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

C22H24N2O5 — CID 1298401

IUPAC(1R)-4,4-dimethyl-1-[1-(3-nitrophenyl)pyrrol-2-yl]-2-oxaspiro[5.5]undecane-3,5-dione
SMILESCC1(C)C(=O)O[C@@H](c2cccn2-c2cccc([N+](=O)[O-])c2)C2(CCCCC2)C1=O
InChIInChI=1S/C22H24N2O5/c1-21(2)19(25)22(11-4-3-5-12-22)18(29-20(21)26)17-10-7-13-23(17)15-8-6-9-16(14-15)24(27)28/h6-10,13-14,18H,3-5,11-12H2,1-2H3/t18-/m0/s1
InChIKeyQZDPHUITRFSMAL-SFHVURJKSA-N
MW396.44 g/mol
LogP4.53
Rot. Bonds3

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

(1R)-4,4-dimethyl-1-[1-(3-nitrophenyl)pyrrol-2-yl]-2-oxaspiro[5.5]undecane-3,5-dione (PubChem CID 1298401) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (1R)-4,4-dimethyl-1-[1-(3-nitrophenyl)pyrrol-2-yl]-2-oxaspiro[5.5]undecane-3,5-dione.

Molecular Properties

Compound Name(1R)-4,4-dimethyl-1-[1-(3-nitrophenyl)pyrrol-2-yl]-2-oxaspiro[5.5]undecane-3,5-dione
PubChem CID1298401
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(1R)-4,4-dimethyl-1-[1-(3-nitrophenyl)pyrrol-2-yl]-2-oxaspiro[5.5]undecane-3,5-dione
SMILESCC1(C)C(=O)O[C@@H](c2cccn2-c2cccc([N+](=O)[O-])c2)C2(CCCCC2)C1=O
InChIInChI=1S/C22H24N2O5/c1-21(2)19(25)22(11-4-3-5-12-22)18(29-20(21)26)17-10-7-13-23(17)15-8-6-9-16(14-15)24(27)28/h6-10,13-14,18H,3-5,11-12H2,1-2H3/t18-/m0/s1
InChIKeyQZDPHUITRFSMAL-SFHVURJKSA-N
XLogP4.53
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.53
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 (1R)-4,4-dimethyl-1-[1-(3-nitrophenyl)pyrrol-2-yl]-2-oxaspiro[5.5]undecane-3,5-dione?
The IUPAC name of (1R)-4,4-dimethyl-1-[1-(3-nitrophenyl)pyrrol-2-yl]-2-oxaspiro[5.5]undecane-3,5-dione (CID 1298401) is (1R)-4,4-dimethyl-1-[1-(3-nitrophenyl)pyrrol-2-yl]-2-oxaspiro[5.5]undecane-3,5-dione.
What is the SMILES notation for (1R)-4,4-dimethyl-1-[1-(3-nitrophenyl)pyrrol-2-yl]-2-oxaspiro[5.5]undecane-3,5-dione?
The canonical SMILES for (1R)-4,4-dimethyl-1-[1-(3-nitrophenyl)pyrrol-2-yl]-2-oxaspiro[5.5]undecane-3,5-dione is CC1(C)C(=O)O[C@@H](c2cccn2-c2cccc([N+](=O)[O-])c2)C2(CCCCC2)C1=O.
What is the InChIKey of (1R)-4,4-dimethyl-1-[1-(3-nitrophenyl)pyrrol-2-yl]-2-oxaspiro[5.5]undecane-3,5-dione?
The InChIKey is QZDPHUITRFSMAL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-21(2)19(25)22(11-4-3-5-12-22)18(29-20(21)26)17-10-7-13-23(17)15-8-6-9-16(14-15)24(27)28/h6-10,13-14,18H,3-5,11-12H2,1-2H3/t18-/m0/s1.
What are the key properties of (1R)-4,4-dimethyl-1-[1-(3-nitrophenyl)pyrrol-2-yl]-2-oxaspiro[5.5]undecane-3,5-dione?
(1R)-4,4-dimethyl-1-[1-(3-nitrophenyl)pyrrol-2-yl]-2-oxaspiro[5.5]undecane-3,5-dione has a molecular weight of 396.44 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4,4-dimethyl-1-[1-(3-nitrophenyl)pyrrol-2-yl]-2-oxaspiro[5.5]undecane-3,5-dione is sourced from PubChem (CID 1298401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).