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

C21H20N2O5 — CID 7260554

IUPAC1'-(2-methyl-3-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1c(C(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O5/c1-14-15(6-4-7-17(14)23(26)27)20(25)22-11-9-21(10-12-22)13-18(24)16-5-2-3-8-19(16)28-21/h2-8H,9-13H2,1H3
InChIKeyAHSFEERWCONMPA-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.54
Rot. Bonds2

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

1'-(2-methyl-3-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 7260554) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1'-(2-methyl-3-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2-methyl-3-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID7260554
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name1'-(2-methyl-3-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1c(C(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O5/c1-14-15(6-4-7-17(14)23(26)27)20(25)22-11-9-21(10-12-22)13-18(24)16-5-2-3-8-19(16)28-21/h2-8H,9-13H2,1H3
InChIKeyAHSFEERWCONMPA-UHFFFAOYSA-N
XLogP3.54
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1'-(2-methyl-3-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(2-methyl-3-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 7260554) is 1'-(2-methyl-3-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2-methyl-3-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2-methyl-3-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1c(C(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cccc1[N+](=O)[O-].
What is the InChIKey of 1'-(2-methyl-3-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is AHSFEERWCONMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-14-15(6-4-7-17(14)23(26)27)20(25)22-11-9-21(10-12-22)13-18(24)16-5-2-3-8-19(16)28-21/h2-8H,9-13H2,1H3.
What are the key properties of 1'-(2-methyl-3-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(2-methyl-3-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 380.40 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-methyl-3-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 7260554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).