(2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione

C12H9NO4 — CID 791392

IUPAC(2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione
SMILESC[C@@H]1[C@@H]([N+](=O)[O-])C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C12H9NO4/c1-6-9(13(16)17)12(6)10(14)7-4-2-3-5-8(7)11(12)15/h2-6,9H,1H3/t6-,9-/m1/s1
InChIKeyACGFQGQTKRISRU-HZGVNTEJSA-N
MW231.21 g/mol
LogP1.35
Rot. Bonds1

About (2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione

(2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione (PubChem CID 791392) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name(2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione
PubChem CID791392
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name(2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione
SMILESC[C@@H]1[C@@H]([N+](=O)[O-])C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C12H9NO4/c1-6-9(13(16)17)12(6)10(14)7-4-2-3-5-8(7)11(12)15/h2-6,9H,1H3/t6-,9-/m1/s1
InChIKeyACGFQGQTKRISRU-HZGVNTEJSA-N
XLogP1.35
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'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

(3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione
CID 98416454
(3'S,4'R,5'S)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione
CID 7188579
CID 1081876
CID 1081876
CID 7104414
CID 7104414
2,5-dimethylspiro[2,5-dihydropyran-6,2'-indene]-1',3'-dione
CID 568829
2'-(4-bromophenyl)-4'-(4-nitrophenyl)-dispiro[bis[1H-indene-1,3(2H)-dione]-2,3':2'',5'-tetrahydrofuran]
CID 3098555
(3R)-3-nitronaphthalene-1,2,4-trione
CID 6995589
4-bromo-3-methyl-4-nitro-2,3-dihydronaphthalen-1-one
CID 5249228
3',5'-Bis(4-nitrophenyl)-1'-phenyldispiro[indene-2,2'-pyrrolidine-4',2''-indene]-1,1'',3,3''-tetrone
CID 3096503
9-methyl-10-nitro-9,10-dihydroanthracene
CID 13004595
2,2-difluoro-3-methyl-3H-inden-1-one
CID 130383048
CID 1081881
CID 1081881

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione?
The IUPAC name of (2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione (CID 791392) is (2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione.
What is the SMILES notation for (2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione?
The canonical SMILES for (2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione is C[C@@H]1[C@@H]([N+](=O)[O-])C12C(=O)c1ccccc1C2=O.
What is the InChIKey of (2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione?
The InChIKey is ACGFQGQTKRISRU-HZGVNTEJSA-N. The full InChI is InChI=1S/C12H9NO4/c1-6-9(13(16)17)12(6)10(14)7-4-2-3-5-8(7)11(12)15/h2-6,9H,1H3/t6-,9-/m1/s1.
What are the key properties of (2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione?
(2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione has a molecular weight of 231.21 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione is sourced from PubChem (CID 791392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).