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

C16H12Cl2N4O — CID 24979613

IUPAC2,6-dichloro-4-(6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline
SMILESNc1c(Cl)cc(C2=NCCn3c2c2ccccc2[n+]3[O-])cc1Cl
InChIInChI=1S/C16H12Cl2N4O/c17-11-7-9(8-12(18)14(11)19)15-16-10-3-1-2-4-13(10)22(23)21(16)6-5-20-15/h1-4,7-8H,5-6,19H2
InChIKeyFULCXYGSLPUFME-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.01
Rot. Bonds1

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

2,6-dichloro-4-(6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline (PubChem CID 24979613) has the molecular formula C16H12Cl2N4O and a molecular weight of 347.21 g/mol. Its IUPAC name is 2,6-dichloro-4-(6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-(6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline
PubChem CID24979613
Molecular FormulaC16H12Cl2N4O
Molecular Weight347.21 g/mol
Exact Mass346.04
IUPAC Name2,6-dichloro-4-(6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline
SMILESNc1c(Cl)cc(C2=NCCn3c2c2ccccc2[n+]3[O-])cc1Cl
InChIInChI=1S/C16H12Cl2N4O/c17-11-7-9(8-12(18)14(11)19)15-16-10-3-1-2-4-13(10)22(23)21(16)6-5-20-15/h1-4,7-8H,5-6,19H2
InChIKeyFULCXYGSLPUFME-UHFFFAOYSA-N
XLogP3.01
TPSA70.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline?
The IUPAC name of 2,6-dichloro-4-(6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline (CID 24979613) is 2,6-dichloro-4-(6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline.
What is the SMILES notation for 2,6-dichloro-4-(6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline?
The canonical SMILES for 2,6-dichloro-4-(6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline is Nc1c(Cl)cc(C2=NCCn3c2c2ccccc2[n+]3[O-])cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline?
The InChIKey is FULCXYGSLPUFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O/c17-11-7-9(8-12(18)14(11)19)15-16-10-3-1-2-4-13(10)22(23)21(16)6-5-20-15/h1-4,7-8H,5-6,19H2.
What are the key properties of 2,6-dichloro-4-(6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline?
2,6-dichloro-4-(6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline has a molecular weight of 347.21 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline is sourced from PubChem (CID 24979613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).