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

C19H17ClN4O4 — CID 46077800

IUPAC5-chloro-1'-(3-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)Nc2cccc(Cl)c21
InChIInChI=1S/C19H17ClN4O4/c20-14-5-2-6-15-16(14)17(25)22-19(21-15)7-9-23(10-8-19)18(26)12-3-1-4-13(11-12)24(27)28/h1-6,11,21H,7-10H2,(H,22,25)
InChIKeySRNCZESJKLJGEO-UHFFFAOYSA-N
MW400.82 g/mol
LogP3.04
Rot. Bonds2

About 5-chloro-1'-(3-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

5-chloro-1'-(3-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (PubChem CID 46077800) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is 5-chloro-1'-(3-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name5-chloro-1'-(3-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
PubChem CID46077800
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name5-chloro-1'-(3-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)Nc2cccc(Cl)c21
InChIInChI=1S/C19H17ClN4O4/c20-14-5-2-6-15-16(14)17(25)22-19(21-15)7-9-23(10-8-19)18(26)12-3-1-4-13(11-12)24(27)28/h1-6,11,21H,7-10H2,(H,22,25)
InChIKeySRNCZESJKLJGEO-UHFFFAOYSA-N
XLogP3.04
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.04
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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Related Compounds

5-chloro-1'-(4-fluorobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46077796
5-chloro-1'-(4-methylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875504
5-chloro-1'-(4-methoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46077654
5-chloro-1'-(furan-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 24716812
1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46169377
5-chloro-1'-(2,2-diphenylacetyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875507
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 26204373
5-chloro-1'-(2-thiophen-2-ylacetyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46169482
6-(3-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174572
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
5-chloro-1'-(2-methylpropyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875661
2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 7942101

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-(3-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 5-chloro-1'-(3-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (CID 46077800) is 5-chloro-1'-(3-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 5-chloro-1'-(3-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 5-chloro-1'-(3-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is O=C1NC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)Nc2cccc(Cl)c21.
What is the InChIKey of 5-chloro-1'-(3-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The InChIKey is SRNCZESJKLJGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c20-14-5-2-6-15-16(14)17(25)22-19(21-15)7-9-23(10-8-19)18(26)12-3-1-4-13(11-12)24(27)28/h1-6,11,21H,7-10H2,(H,22,25).
What are the key properties of 5-chloro-1'-(3-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
5-chloro-1'-(3-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one has a molecular weight of 400.82 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-(3-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 46077800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).