6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one

C21H20N2O6 — CID 108746420

IUPAC6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc([N+](=O)[O-])c(C)c3)C1)O2
InChIInChI=1S/C21H20N2O6/c1-13-9-14(3-5-17(13)23(26)27)20(25)22-8-7-21(12-22)11-18(24)16-10-15(28-2)4-6-19(16)29-21/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyYQWCJWYGEWSUHW-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.16
Rot. Bonds3

About 6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one

6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one (PubChem CID 108746420) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
PubChem CID108746420
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc([N+](=O)[O-])c(C)c3)C1)O2
InChIInChI=1S/C21H20N2O6/c1-13-9-14(3-5-17(13)23(26)27)20(25)22-8-7-21(12-22)11-18(24)16-10-15(28-2)4-6-19(16)29-21/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyYQWCJWYGEWSUHW-UHFFFAOYSA-N
XLogP3.16
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746395
6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735099
1'-[4-(dimethylamino)benzoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746423
5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726279
[4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate
CID 108735604
6-methoxy-1'-(2-methoxybenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768631
6-methoxy-1'-(2,2,2-trifluoroacetyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768625
1'-(5-chloro-2-methoxybenzoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768681
1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746453
6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 67468525
1'-[(2E,4E)-hexa-2,4-dienoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746393
2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione
CID 108746404

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The IUPAC name of 6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one (CID 108746420) is 6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one.
What is the SMILES notation for 6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The canonical SMILES for 6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one is COc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc([N+](=O)[O-])c(C)c3)C1)O2.
What is the InChIKey of 6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The InChIKey is YQWCJWYGEWSUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-13-9-14(3-5-17(13)23(26)27)20(25)22-8-7-21(12-22)11-18(24)16-10-15(28-2)4-6-19(16)29-21/h3-6,9-10H,7-8,11-12H2,1-2H3.
What are the key properties of 6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one has a molecular weight of 396.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 108746420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).