6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C21H19ClN2O5 — CID 108750273

IUPAC6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(Cl)cc2c1OC1(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC1)CC2=O
InChIInChI=1S/C21H19ClN2O5/c1-13-10-15(22)11-17-18(25)12-21(29-19(13)17)6-8-23(9-7-21)20(26)14-2-4-16(5-3-14)24(27)28/h2-5,10-11H,6-9,12H2,1H3
InChIKeyNQWPHHWBKMYXCK-UHFFFAOYSA-N
MW414.85 g/mol
LogP4.20
Rot. Bonds2

About 6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108750273) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is 6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108750273
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(Cl)cc2c1OC1(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC1)CC2=O
InChIInChI=1S/C21H19ClN2O5/c1-13-10-15(22)11-17-18(25)12-21(29-19(13)17)6-8-23(9-7-21)20(26)14-2-4-16(5-3-14)24(27)28/h2-5,10-11H,6-9,12H2,1H3
InChIKeyNQWPHHWBKMYXCK-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

1'-benzoyl-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726147
6-chloro-8-methyl-1'-(2-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726134
6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726234
6-chloro-1'-(3-chlorobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750284
6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726104
6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735508
6-chloro-1'-(3-methoxybenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750281
methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108726226
5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 108750293
6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108808862
1'-(5-bromofuran-2-carbonyl)-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750296
6,8-dimethyl-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734604

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108750273) is 6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(Cl)cc2c1OC1(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC1)CC2=O.
What is the InChIKey of 6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is NQWPHHWBKMYXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-13-10-15(22)11-17-18(25)12-21(29-19(13)17)6-8-23(9-7-21)20(26)14-2-4-16(5-3-14)24(27)28/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-8-methyl-1'-(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-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108750273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).