3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione

C13H11Cl2N3O3 — CID 5102912

IUPAC3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
SMILESCOc1ccc(N2C(=O)CC3(CC(Cl)N=N3)C2=O)cc1Cl
InChIInChI=1S/C13H11Cl2N3O3/c1-21-9-3-2-7(4-8(9)14)18-11(19)6-13(12(18)20)5-10(15)16-17-13/h2-4,10H,5-6H2,1H3
InChIKeyMKTYXXQUYZURSU-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.77
Rot. Bonds2

About 3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione

3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione (PubChem CID 5102912) has the molecular formula C13H11Cl2N3O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is 3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione.

Molecular Properties

Compound Name3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
PubChem CID5102912
Molecular FormulaC13H11Cl2N3O3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Name3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
SMILESCOc1ccc(N2C(=O)CC3(CC(Cl)N=N3)C2=O)cc1Cl
InChIInChI=1S/C13H11Cl2N3O3/c1-21-9-3-2-7(4-8(9)14)18-11(19)6-13(12(18)20)5-10(15)16-17-13/h2-4,10H,5-6H2,1H3
InChIKeyMKTYXXQUYZURSU-UHFFFAOYSA-N
XLogP2.77
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
CID 7256225
3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
CID 3894659
1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 115946399
1-(3-chloro-4-methoxyphenyl)imidazolidine-2,4-dione
CID 112724158
methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate
CID 15993207
1-(3-chloro-4-methoxyphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946400
(3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98353824
(1R,4S,5S)-1'-(3,4-dichlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione
CID 7377540
1-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)piperidine-2,6-dione
CID 50774121
1-(4-amino-3-methoxyphenyl)-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 61350558
1-(3-chloro-4-methoxyphenyl)-2-oxoazetidine-3-carboxylic acid
CID 82482397
(3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methylanilino)pyrrolidine-2,5-dione
CID 7509360

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione?
The IUPAC name of 3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione (CID 5102912) is 3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione.
What is the SMILES notation for 3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione?
The canonical SMILES for 3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione is COc1ccc(N2C(=O)CC3(CC(Cl)N=N3)C2=O)cc1Cl.
What is the InChIKey of 3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione?
The InChIKey is MKTYXXQUYZURSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3/c1-21-9-3-2-7(4-8(9)14)18-11(19)6-13(12(18)20)5-10(15)16-17-13/h2-4,10H,5-6H2,1H3.
What are the key properties of 3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione?
3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione has a molecular weight of 328.16 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione is sourced from PubChem (CID 5102912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).