5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C20H19Cl3N6O3 — CID 169375660

IUPAC5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[N+](=O)[O-])C(N)=N1
InChIInChI=1S/C20H19Cl3N6O3/c21-11-5-4-6-15(17(11)23)32-16-10-13(14(29(30)31)9-12(16)22)28-19(25)26-18(24)27-20(28)7-2-1-3-8-20/h4-6,9-10H,1-3,7-8H2,(H4,24,25,26,27)
InChIKeyFJAJYNZEUDCILM-UHFFFAOYSA-N
MW497.77 g/mol
LogP5.46
Rot. Bonds4

About 5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169375660) has the molecular formula C20H19Cl3N6O3 and a molecular weight of 497.77 g/mol. Its IUPAC name is 5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169375660
Molecular FormulaC20H19Cl3N6O3
Molecular Weight497.77 g/mol
Exact Mass496.06
IUPAC Name5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[N+](=O)[O-])C(N)=N1
InChIInChI=1S/C20H19Cl3N6O3/c21-11-5-4-6-15(17(11)23)32-16-10-13(14(29(30)31)9-12(16)22)28-19(25)26-18(24)27-20(28)7-2-1-3-8-20/h4-6,9-10H,1-3,7-8H2,(H4,24,25,26,27)
InChIKeyFJAJYNZEUDCILM-UHFFFAOYSA-N
XLogP5.46
TPSA132.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.77
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169375660) is 5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[N+](=O)[O-])C(N)=N1.
What is the InChIKey of 5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is FJAJYNZEUDCILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N6O3/c21-11-5-4-6-15(17(11)23)32-16-10-13(14(29(30)31)9-12(16)22)28-19(25)26-18(24)27-20(28)7-2-1-3-8-20/h4-6,9-10H,1-3,7-8H2,(H4,24,25,26,27).
What are the key properties of 5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 497.77 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169375660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).