[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate

C19H21ClN4O7 — CID 27188099

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN4O7/c20-12-4-5-13(14(10-12)24(29)30)21-15(25)11-31-16(26)6-9-23-17(27)19(22-18(23)28)7-2-1-3-8-19/h4-5,10H,1-3,6-9,11H2,(H,21,25)(H,22,28)
InChIKeyUMBDSTDURFLJFN-UHFFFAOYSA-N
MW452.85 g/mol
LogP2.37
Rot. Bonds7

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate (PubChem CID 27188099) has the molecular formula C19H21ClN4O7 and a molecular weight of 452.85 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
PubChem CID27188099
Molecular FormulaC19H21ClN4O7
Molecular Weight452.85 g/mol
Exact Mass452.11
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN4O7/c20-12-4-5-13(14(10-12)24(29)30)21-15(25)11-31-16(26)6-9-23-17(27)19(22-18(23)28)7-2-1-3-8-19/h4-5,10H,1-3,6-9,11H2,(H,21,25)(H,22,28)
InChIKeyUMBDSTDURFLJFN-UHFFFAOYSA-N
XLogP2.37
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 24687326
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 4843748
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671655
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 55310015
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 55444076
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703268
[2-(3-bromoanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 47094319
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840762
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759377
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8853834
[2-(2-cyanoanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671638
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791752

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate (CID 27188099) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate is O=C(COC(=O)CCN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate?
The InChIKey is UMBDSTDURFLJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O7/c20-12-4-5-13(14(10-12)24(29)30)21-15(25)11-31-16(26)6-9-23-17(27)19(22-18(23)28)7-2-1-3-8-19/h4-5,10H,1-3,6-9,11H2,(H,21,25)(H,22,28).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate has a molecular weight of 452.85 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate is sourced from PubChem (CID 27188099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).