2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline

C16H11Cl2N5O3 — CID 24979714

IUPAC2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline
SMILESNc1c(Cl)cc(C2=NCCn3c2c2ccc([N+](=O)[O-])cc2[n+]3[O-])cc1Cl
InChIInChI=1S/C16H11Cl2N5O3/c17-11-5-8(6-12(18)14(11)19)15-16-10-2-1-9(23(25)26)7-13(10)22(24)21(16)4-3-20-15/h1-2,5-7H,3-4,19H2
InChIKeyCYDKLXARROVKQA-UHFFFAOYSA-N
MW392.20 g/mol
LogP2.92
Rot. Bonds2

About 2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline

2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline (PubChem CID 24979714) has the molecular formula C16H11Cl2N5O3 and a molecular weight of 392.20 g/mol. Its IUPAC name is 2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline
PubChem CID24979714
Molecular FormulaC16H11Cl2N5O3
Molecular Weight392.20 g/mol
Exact Mass391.02
IUPAC Name2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline
SMILESNc1c(Cl)cc(C2=NCCn3c2c2ccc([N+](=O)[O-])cc2[n+]3[O-])cc1Cl
InChIInChI=1S/C16H11Cl2N5O3/c17-11-5-8(6-12(18)14(11)19)15-16-10-2-1-9(23(25)26)7-13(10)22(24)21(16)4-3-20-15/h1-2,5-7H,3-4,19H2
InChIKeyCYDKLXARROVKQA-UHFFFAOYSA-N
XLogP2.92
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline 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 2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline?
The IUPAC name of 2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline (CID 24979714) is 2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline.
What is the SMILES notation for 2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline?
The canonical SMILES for 2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline is Nc1c(Cl)cc(C2=NCCn3c2c2ccc([N+](=O)[O-])cc2[n+]3[O-])cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline?
The InChIKey is CYDKLXARROVKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N5O3/c17-11-5-8(6-12(18)14(11)19)15-16-10-2-1-9(23(25)26)7-13(10)22(24)21(16)4-3-20-15/h1-2,5-7H,3-4,19H2.
What are the key properties of 2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline?
2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline has a molecular weight of 392.20 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline is sourced from PubChem (CID 24979714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).