(3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione

C12H10N2O4 — CID 164939916

IUPAC(3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione
SMILESO=C1C[C@]2(CCc3c([N+](=O)[O-])cccc32)C(=O)N1
InChIInChI=1S/C12H10N2O4/c15-10-6-12(11(16)13-10)5-4-7-8(12)2-1-3-9(7)14(17)18/h1-3H,4-6H2,(H,13,15,16)/t12-/m0/s1
InChIKeyDDWRXRKQCUYGDL-LBPRGKRZSA-N
MW246.22 g/mol
LogP0.83
Rot. Bonds1

About (3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione

(3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione (PubChem CID 164939916) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is (3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione.

Molecular Properties

Compound Name(3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione
PubChem CID164939916
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name(3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione
SMILESO=C1C[C@]2(CCc3c([N+](=O)[O-])cccc32)C(=O)N1
InChIInChI=1S/C12H10N2O4/c15-10-6-12(11(16)13-10)5-4-7-8(12)2-1-3-9(7)14(17)18/h1-3H,4-6H2,(H,13,15,16)/t12-/m0/s1
InChIKeyDDWRXRKQCUYGDL-LBPRGKRZSA-N
XLogP0.83
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one
CID 106702116
spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione
CID 4230334
3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione
CID 67437305
1-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione
CID 113306025
(2R)-2-bromo-3,3-difluoro-7-nitro-1,2-dihydroindene
CID 125485498
3-methyl-3-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 43155325
2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 10805414
1-(2-nitrophenyl)cyclopropan-1-amine
CID 55253196
6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one
CID 170549355
(1S,3R)-1-phenylspiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione
CID 15870810
5-nitro-1,2,3,4-tetrahydroquinoline;hydrochloride
CID 71432719
5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide
CID 162715820

Frequently Asked Questions

What is the IUPAC name of (3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione?
The IUPAC name of (3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione (CID 164939916) is (3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione.
What is the SMILES notation for (3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione?
The canonical SMILES for (3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione is O=C1C[C@]2(CCc3c([N+](=O)[O-])cccc32)C(=O)N1.
What is the InChIKey of (3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione?
The InChIKey is DDWRXRKQCUYGDL-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-10-6-12(11(16)13-10)5-4-7-8(12)2-1-3-9(7)14(17)18/h1-3H,4-6H2,(H,13,15,16)/t12-/m0/s1.
What are the key properties of (3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione?
(3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione has a molecular weight of 246.22 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione is sourced from PubChem (CID 164939916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).