(2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione

C22H19NO4 — CID 122215448

IUPAC(2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione
SMILESC=C[C@@H]1CC2(C(=O)c3ccccc3C2=O)[C@@H](c2ccc(C)cc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C22H19NO4/c1-3-14-12-22(20(24)16-6-4-5-7-17(16)21(22)25)18(19(14)23(26)27)15-10-8-13(2)9-11-15/h3-11,14,18-19H,1,12H2,2H3/t14-,18+,19-/m1/s1
InChIKeyAWWBNTGMWHSZKW-MDASCCDHSA-N
MW361.40 g/mol
LogP4.00
Rot. Bonds3

About (2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione

(2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione (PubChem CID 122215448) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name(2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione
PubChem CID122215448
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name(2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione
SMILESC=C[C@@H]1CC2(C(=O)c3ccccc3C2=O)[C@@H](c2ccc(C)cc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C22H19NO4/c1-3-14-12-22(20(24)16-6-4-5-7-17(16)21(22)25)18(19(14)23(26)27)15-10-8-13(2)9-11-15/h3-11,14,18-19H,1,12H2,2H3/t14-,18+,19-/m1/s1
InChIKeyAWWBNTGMWHSZKW-MDASCCDHSA-N
XLogP4.00
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.00
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': '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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Related Compounds

(1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde
CID 132534184
(2R,3R,4R)-4-ethenyl-3-nitro-2-phenyloxolane
CID 135041702
(3'S,4'R,5'S)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione
CID 7188579
(3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione
CID 98416454
1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168605
[(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone
CID 162405889
(2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane
CID 102259797
CID 1081876
CID 1081876
CID 7104414
CID 7104414
(3R,4S)-4-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
CID 122191555
(2S,3R)-2-methyl-3-nitrospiro[cyclopropane-1,2'-indene]-1',3'-dione
CID 791392
(5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3,10-diphenyl-2,3-diazaspiro[4.5]dec-1-en-4-one
CID 132532313

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione?
The IUPAC name of (2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione (CID 122215448) is (2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione.
What is the SMILES notation for (2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione?
The canonical SMILES for (2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione is C=C[C@@H]1CC2(C(=O)c3ccccc3C2=O)[C@@H](c2ccc(C)cc2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of (2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione?
The InChIKey is AWWBNTGMWHSZKW-MDASCCDHSA-N. The full InChI is InChI=1S/C22H19NO4/c1-3-14-12-22(20(24)16-6-4-5-7-17(16)21(22)25)18(19(14)23(26)27)15-10-8-13(2)9-11-15/h3-11,14,18-19H,1,12H2,2H3/t14-,18+,19-/m1/s1.
What are the key properties of (2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione?
(2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione has a molecular weight of 361.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione is sourced from PubChem (CID 122215448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).