(3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione

C13H11Cl2N3O2 — CID 7256225

IUPAC(3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
SMILESCc1ccc(N2C(=O)C[C@]3(C[C@H](Cl)N=N3)C2=O)cc1Cl
InChIInChI=1S/C13H11Cl2N3O2/c1-7-2-3-8(4-9(7)14)18-11(19)6-13(12(18)20)5-10(15)16-17-13/h2-4,10H,5-6H2,1H3/t10-,13-/m1/s1
InChIKeyDBQMSXSRTPPKHJ-ZWNOBZJWSA-N
MW312.16 g/mol
LogP3.07
Rot. Bonds1

About (3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione

(3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione (PubChem CID 7256225) has the molecular formula C13H11Cl2N3O2 and a molecular weight of 312.16 g/mol. Its IUPAC name is (3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione.

Molecular Properties

Compound Name(3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
PubChem CID7256225
Molecular FormulaC13H11Cl2N3O2
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name(3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
SMILESCc1ccc(N2C(=O)C[C@]3(C[C@H](Cl)N=N3)C2=O)cc1Cl
InChIInChI=1S/C13H11Cl2N3O2/c1-7-2-3-8(4-9(7)14)18-11(19)6-13(12(18)20)5-10(15)16-17-13/h2-4,10H,5-6H2,1H3/t10-,13-/m1/s1
InChIKeyDBQMSXSRTPPKHJ-ZWNOBZJWSA-N
XLogP3.07
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
CID 5102912
3-chloro-7-(3-nitrophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
CID 3894659
(1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98141193
8-(3-chloro-4-methylphenyl)-6,8-diazaspiro[4.5]decane-7,9-dione
CID 64673255
methyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 948299
(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541589
(1R,2R,6R,7R)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719336
(1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 69106197
ethyl (5S)-7-(3-chloro-4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 7474720
(1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98492197
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98492201
(3aR,4R,7R,7aS)-2-(3-chloro-4-methylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129441317

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione?
The IUPAC name of (3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione (CID 7256225) is (3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione.
What is the SMILES notation for (3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione?
The canonical SMILES for (3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione is Cc1ccc(N2C(=O)C[C@]3(C[C@H](Cl)N=N3)C2=O)cc1Cl.
What is the InChIKey of (3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione?
The InChIKey is DBQMSXSRTPPKHJ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2/c1-7-2-3-8(4-9(7)14)18-11(19)6-13(12(18)20)5-10(15)16-17-13/h2-4,10H,5-6H2,1H3/t10-,13-/m1/s1.
What are the key properties of (3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione?
(3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione has a molecular weight of 312.16 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-chloro-7-(3-chloro-4-methylphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione is sourced from PubChem (CID 7256225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).