2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione

C13H12ClIN4O2 — CID 142079552

IUPAC2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione
SMILESCCCn1c(=O)c2c(n(-c3ccc(Cl)cc3)c1=O)N=IN2
InChIInChI=1S/C13H12ClIN4O2/c1-2-7-18-12(20)10-11(17-15-16-10)19(13(18)21)9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyIBSYXXRQVBMLRP-UHFFFAOYSA-N
MW418.62 g/mol
LogP3.19
Rot. Bonds3

About 2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione

2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione (PubChem CID 142079552) has the molecular formula C13H12ClIN4O2 and a molecular weight of 418.62 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione
PubChem CID142079552
Molecular FormulaC13H12ClIN4O2
Molecular Weight418.62 g/mol
Exact Mass417.97
IUPAC Name2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione
SMILESCCCn1c(=O)c2c(n(-c3ccc(Cl)cc3)c1=O)N=IN2
InChIInChI=1S/C13H12ClIN4O2/c1-2-7-18-12(20)10-11(17-15-16-10)19(13(18)21)9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyIBSYXXRQVBMLRP-UHFFFAOYSA-N
XLogP3.19
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

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3-(4-chlorophenyl)-9-propylpurine-2,6-dione
CID 69303852
1-(4-chlorophenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598250
3-(4-chlorophenyl)-1-ethylthieno[3,2-d]pyrimidine-2,4-dione
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4-(4-chlorophenyl)-1-hexanoyl-1,2,4-triazolidine-3,5-dione
CID 10244857
3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione
CID 42863128
13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione
CID 10427866
4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one
CID 71474919
6-(4-chlorophenyl)-3-(hydroxymethyl)-1-propylpyridin-2-one
CID 82519305
8-(2-amino-5-chlorophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10904528
2-[(4-chlorophenyl)methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione?
The IUPAC name of 2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione (CID 142079552) is 2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione?
The canonical SMILES for 2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione is CCCn1c(=O)c2c(n(-c3ccc(Cl)cc3)c1=O)N=IN2.
What is the InChIKey of 2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione?
The InChIKey is IBSYXXRQVBMLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIN4O2/c1-2-7-18-12(20)10-11(17-15-16-10)19(13(18)21)9-5-3-8(14)4-6-9/h3-6H,2,7H2,1H3,(H,16,17).
What are the key properties of 2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione?
2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione has a molecular weight of 418.62 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione is sourced from PubChem (CID 142079552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).