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

C20H17ClN2O5 — CID 108734313

IUPAC1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])CC2)Oc2ccccc21
InChIInChI=1S/C20H17ClN2O5/c21-13-5-6-14(16(11-13)23(26)27)19(25)22-9-7-20(8-10-22)12-17(24)15-3-1-2-4-18(15)28-20/h1-6,11H,7-10,12H2
InChIKeyILWYNJOAUYOQEC-UHFFFAOYSA-N
MW400.82 g/mol
LogP3.89
Rot. Bonds2

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

1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108734313) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is 1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108734313
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])CC2)Oc2ccccc21
InChIInChI=1S/C20H17ClN2O5/c21-13-5-6-14(16(11-13)23(26)27)19(25)22-9-7-20(8-10-22)12-17(24)15-3-1-2-4-18(15)28-20/h1-6,11H,7-10,12H2
InChIKeyILWYNJOAUYOQEC-UHFFFAOYSA-N
XLogP3.89
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.89
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-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726234
1'-(2-chlorobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260534
6-chloro-7-methyl-1'-(2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735233
6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735099
1'-(2-bromobenzoyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758307
2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid
CID 7260656
6-chloro-1'-(naphthalene-1-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758396
1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757554
1'-(4-chlorobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585858
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
6-chloro-1'-(4,5-dimethoxy-2-nitrobenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735224
[5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid
CID 68663734

Frequently Asked Questions

What is the IUPAC name of 1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108734313) is 1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])CC2)Oc2ccccc21.
What is the InChIKey of 1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is ILWYNJOAUYOQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c21-13-5-6-14(16(11-13)23(26)27)19(25)22-9-7-20(8-10-22)12-17(24)15-3-1-2-4-18(15)28-20/h1-6,11H,7-10,12H2.
What are the key properties of 1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 400.82 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108734313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).