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

C20H18N2O5 — CID 7260553

IUPAC1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)Oc2ccccc21
InChIInChI=1S/C20H18N2O5/c23-17-13-20(27-18-4-2-1-3-16(17)18)9-11-21(12-10-20)19(24)14-5-7-15(8-6-14)22(25)26/h1-8H,9-13H2
InChIKeyAHYHLASVQONCRO-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.23
Rot. Bonds2

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

1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 7260553) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID7260553
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)Oc2ccccc21
InChIInChI=1S/C20H18N2O5/c23-17-13-20(27-18-4-2-1-3-16(17)18)9-11-21(12-10-20)19(24)14-5-7-15(8-6-14)22(25)26/h1-8H,9-13H2
InChIKeyAHYHLASVQONCRO-UHFFFAOYSA-N
XLogP3.23
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.23
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'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 7260553) is 1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)Oc2ccccc21.
What is the InChIKey of 1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is AHYHLASVQONCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c23-17-13-20(27-18-4-2-1-3-16(17)18)9-11-21(12-10-20)19(24)14-5-7-15(8-6-14)22(25)26/h1-8H,9-13H2.
What are the key properties of 1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 366.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 7260553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).