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

C21H19ClN2O5 — CID 108735099

IUPAC6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)ccc2O3)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H19ClN2O5/c1-13-10-14(2-4-17(13)24(27)28)20(26)23-8-6-21(7-9-23)12-18(25)16-11-15(22)3-5-19(16)29-21/h2-5,10-11H,6-9,12H2,1H3
InChIKeyKVOFCSCXUMZYKK-UHFFFAOYSA-N
MW414.85 g/mol
LogP4.20
Rot. Bonds2

About 6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108735099) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is 6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108735099
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)ccc2O3)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H19ClN2O5/c1-13-10-14(2-4-17(13)24(27)28)20(26)23-8-6-21(7-9-23)12-18(25)16-11-15(22)3-5-19(16)29-21/h2-5,10-11H,6-9,12H2,1H3
InChIKeyKVOFCSCXUMZYKK-UHFFFAOYSA-N
XLogP4.20
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 54.20
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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Related Compounds

6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746420
1'-(4-chlorobenzoyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 44769674
5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726279
1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734313
6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726234
6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750273
6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735508
6-chloro-7-methyl-1'-(2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735233
1'-(2-bromopropanoyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758290
6-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735366
6-chloro-7-methyl-1'-(3-methylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735213
6-chloro-1'-(3-chlorobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750284

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108735099) is 6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)ccc2O3)ccc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is KVOFCSCXUMZYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-13-10-14(2-4-17(13)24(27)28)20(26)23-8-6-21(7-9-23)12-18(25)16-11-15(22)3-5-19(16)29-21/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 414.85 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108735099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).