6-methyl-1'-[2-(2-nitrophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C22H22N2O6 — CID 108734546

IUPAC6-methyl-1'-[2-(2-nitrophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1)C(=O)CC1(CCN(C(=O)COc3ccccc3[N+](=O)[O-])CC1)O2
InChIInChI=1S/C22H22N2O6/c1-15-6-7-19-16(12-15)18(25)13-22(30-19)8-10-23(11-9-22)21(26)14-29-20-5-3-2-4-17(20)24(27)28/h2-7,12H,8-11,13-14H2,1H3
InChIKeyYMOQEIGTLBQBHB-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.31
Rot. Bonds4

About 6-methyl-1'-[2-(2-nitrophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one

6-methyl-1'-[2-(2-nitrophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108734546) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 6-methyl-1'-[2-(2-nitrophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-methyl-1'-[2-(2-nitrophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108734546
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name6-methyl-1'-[2-(2-nitrophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1)C(=O)CC1(CCN(C(=O)COc3ccccc3[N+](=O)[O-])CC1)O2
InChIInChI=1S/C22H22N2O6/c1-15-6-7-19-16(12-15)18(25)13-22(30-19)8-10-23(11-9-22)21(26)14-29-20-5-3-2-4-17(20)24(27)28/h2-7,12H,8-11,13-14H2,1H3
InChIKeyYMOQEIGTLBQBHB-UHFFFAOYSA-N
XLogP3.31
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.31
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

1'-[2-(2,5-dichlorophenoxy)acetyl]-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757863
6-chloro-1'-[2-(2-methylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735131
1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 46960370
1'-butanoyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734528
6-chloro-1'-[2-(3-methylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735171
6,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758259
1'-[2-(2-fluorophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260607
6-methyl-1'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734544
6-methoxy-1'-(2-phenoxyacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770200
6-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757875
6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735285
7-methoxy-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758942

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1'-[2-(2-nitrophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-methyl-1'-[2-(2-nitrophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108734546) is 6-methyl-1'-[2-(2-nitrophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-methyl-1'-[2-(2-nitrophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-methyl-1'-[2-(2-nitrophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)COc3ccccc3[N+](=O)[O-])CC1)O2.
What is the InChIKey of 6-methyl-1'-[2-(2-nitrophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is YMOQEIGTLBQBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-15-6-7-19-16(12-15)18(25)13-22(30-19)8-10-23(11-9-22)21(26)14-29-20-5-3-2-4-17(20)24(27)28/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 6-methyl-1'-[2-(2-nitrophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6-methyl-1'-[2-(2-nitrophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 410.43 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1'-[2-(2-nitrophenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108734546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).