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

C19H18N4O4 — CID 46169377

IUPAC1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)Nc2ccccc21
InChIInChI=1S/C19H18N4O4/c24-17-15-3-1-2-4-16(15)20-19(21-17)9-11-22(12-10-19)18(25)13-5-7-14(8-6-13)23(26)27/h1-8,20H,9-12H2,(H,21,24)
InChIKeyBEKUZLDUXMERPL-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.38
Rot. Bonds2

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

1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (PubChem CID 46169377) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
PubChem CID46169377
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)Nc2ccccc21
InChIInChI=1S/C19H18N4O4/c24-17-15-3-1-2-4-16(15)20-19(21-17)9-11-22(12-10-19)18(25)13-5-7-14(8-6-13)23(26)27/h1-8,20H,9-12H2,(H,21,24)
InChIKeyBEKUZLDUXMERPL-UHFFFAOYSA-N
XLogP2.38
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
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[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (CID 46169377) is 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is O=C1NC2(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)Nc2ccccc21.
What is the InChIKey of 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The InChIKey is BEKUZLDUXMERPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c24-17-15-3-1-2-4-16(15)20-19(21-17)9-11-22(12-10-19)18(25)13-5-7-14(8-6-13)23(26)27/h1-8,20H,9-12H2,(H,21,24).
What are the key properties of 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one has a molecular weight of 366.38 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 46169377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).