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

C21H18Cl2N2O5 — CID 108726234

IUPAC6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(Cl)cc2c1OC1(CCN(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])CC1)CC2=O
InChIInChI=1S/C21H18Cl2N2O5/c1-12-8-14(23)9-16-18(26)11-21(30-19(12)16)4-6-24(7-5-21)20(27)15-3-2-13(22)10-17(15)25(28)29/h2-3,8-10H,4-7,11H2,1H3
InChIKeyLDPZZWQOJZJVTO-UHFFFAOYSA-N
MW449.29 g/mol
LogP4.85
Rot. Bonds2

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

6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108726234) has the molecular formula C21H18Cl2N2O5 and a molecular weight of 449.29 g/mol. Its IUPAC name is 6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108726234
Molecular FormulaC21H18Cl2N2O5
Molecular Weight449.29 g/mol
Exact Mass448.06
IUPAC Name6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(Cl)cc2c1OC1(CCN(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])CC1)CC2=O
InChIInChI=1S/C21H18Cl2N2O5/c1-12-8-14(23)9-16-18(26)11-21(30-19(12)16)4-6-24(7-5-21)20(27)15-3-2-13(22)10-17(15)25(28)29/h2-3,8-10H,4-7,11H2,1H3
InChIKeyLDPZZWQOJZJVTO-UHFFFAOYSA-N
XLogP4.85
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 54.85
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-8-methyl-1'-(2-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726134
6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750273
1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734313
6-chloro-1'-(3-chlorobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750284
1'-benzoyl-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726147
6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735508
6-chloro-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735099
1'-(5-bromofuran-2-carbonyl)-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750296
6-chloro-7-methyl-1'-(2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735233
methyl 6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108726164
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108726234) is 6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(Cl)cc2c1OC1(CCN(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])CC1)CC2=O.
What is the InChIKey of 6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is LDPZZWQOJZJVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O5/c1-12-8-14(23)9-16-18(26)11-21(30-19(12)16)4-6-24(7-5-21)20(27)15-3-2-13(22)10-17(15)25(28)29/h2-3,8-10H,4-7,11H2,1H3.
What are the key properties of 6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 449.29 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108726234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).