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

C21H20N2O5 — CID 7260617

IUPAC1'-[2-(4-nitrophenyl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)Oc2ccccc21
InChIInChI=1S/C21H20N2O5/c24-18-14-21(28-19-4-2-1-3-17(18)19)9-11-22(12-10-21)20(25)13-15-5-7-16(8-6-15)23(26)27/h1-8H,9-14H2
InChIKeyQDSBFLSDQDXUBD-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.16
Rot. Bonds3

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

1'-[2-(4-nitrophenyl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 7260617) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1'-[2-(4-nitrophenyl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(4-nitrophenyl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID7260617
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name1'-[2-(4-nitrophenyl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)Oc2ccccc21
InChIInChI=1S/C21H20N2O5/c24-18-14-21(28-19-4-2-1-3-17(18)19)9-11-22(12-10-21)20(25)13-15-5-7-16(8-6-15)23(26)27/h1-8H,9-14H2
InChIKeyQDSBFLSDQDXUBD-UHFFFAOYSA-N
XLogP3.16
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.16
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-(4-nitrophenyl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-(4-nitrophenyl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 7260617) is 1'-[2-(4-nitrophenyl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(4-nitrophenyl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(4-nitrophenyl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)Oc2ccccc21.
What is the InChIKey of 1'-[2-(4-nitrophenyl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is QDSBFLSDQDXUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c24-18-14-21(28-19-4-2-1-3-17(18)19)9-11-22(12-10-21)20(25)13-15-5-7-16(8-6-15)23(26)27/h1-8H,9-14H2.
What are the key properties of 1'-[2-(4-nitrophenyl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[2-(4-nitrophenyl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 380.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-nitrophenyl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 7260617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).