(3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one

C14H11F3N2O4 — CID 145453129

IUPAC(3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one
SMILESC=C1CO[C@]2(C(=O)N(C)c3ccc([N+](=O)[O-])cc32)[C@H]1C(F)(F)F
InChIInChI=1S/C14H11F3N2O4/c1-7-6-23-13(11(7)14(15,16)17)9-5-8(19(21)22)3-4-10(9)18(2)12(13)20/h3-5,11H,1,6H2,2H3/t11-,13-/m0/s1
InChIKeyKZLGNVITQZRAHQ-AAEUAGOBSA-N
MW328.25 g/mol
LogP2.53
Rot. Bonds1

About (3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one

(3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 145453129) has the molecular formula C14H11F3N2O4 and a molecular weight of 328.25 g/mol. Its IUPAC name is (3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one
PubChem CID145453129
Molecular FormulaC14H11F3N2O4
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC Name(3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one
SMILESC=C1CO[C@]2(C(=O)N(C)c3ccc([N+](=O)[O-])cc32)[C@H]1C(F)(F)F
InChIInChI=1S/C14H11F3N2O4/c1-7-6-23-13(11(7)14(15,16)17)9-5-8(19(21)22)3-4-10(9)18(2)12(13)20/h3-5,11H,1,6H2,2H3/t11-,13-/m0/s1
InChIKeyKZLGNVITQZRAHQ-AAEUAGOBSA-N
XLogP2.53
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one (CID 145453129) is (3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one is C=C1CO[C@]2(C(=O)N(C)c3ccc([N+](=O)[O-])cc32)[C@H]1C(F)(F)F.
What is the InChIKey of (3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one?
The InChIKey is KZLGNVITQZRAHQ-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H11F3N2O4/c1-7-6-23-13(11(7)14(15,16)17)9-5-8(19(21)22)3-4-10(9)18(2)12(13)20/h3-5,11H,1,6H2,2H3/t11-,13-/m0/s1.
What are the key properties of (3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one?
(3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 328.25 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-1-methyl-4'-methylidene-5-nitro-3'-(trifluoromethyl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 145453129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).