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

C17H14Cl2N4O2 — CID 25102388

IUPAC2,6-dichloro-4-(8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline
SMILESCOc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C17H14Cl2N4O2/c1-25-10-2-3-11-14(8-10)23(24)22-5-4-21-16(17(11)22)9-6-12(18)15(20)13(19)7-9/h2-3,6-8H,4-5,20H2,1H3
InChIKeyCLECHASDFBZPLC-UHFFFAOYSA-N
MW377.23 g/mol
LogP3.02
Rot. Bonds2

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

2,6-dichloro-4-(8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline (PubChem CID 25102388) has the molecular formula C17H14Cl2N4O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is 2,6-dichloro-4-(8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-(8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline
PubChem CID25102388
Molecular FormulaC17H14Cl2N4O2
Molecular Weight377.23 g/mol
Exact Mass376.05
IUPAC Name2,6-dichloro-4-(8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline
SMILESCOc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C17H14Cl2N4O2/c1-25-10-2-3-11-14(8-10)23(24)22-5-4-21-16(17(11)22)9-6-12(18)15(20)13(19)7-9/h2-3,6-8H,4-5,20H2,1H3
InChIKeyCLECHASDFBZPLC-UHFFFAOYSA-N
XLogP3.02
TPSA79.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline?
The IUPAC name of 2,6-dichloro-4-(8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline (CID 25102388) is 2,6-dichloro-4-(8-methoxy-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-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline?
The canonical SMILES for 2,6-dichloro-4-(8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline is COc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-(8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline?
The InChIKey is CLECHASDFBZPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2/c1-25-10-2-3-11-14(8-10)23(24)22-5-4-21-16(17(11)22)9-6-12(18)15(20)13(19)7-9/h2-3,6-8H,4-5,20H2,1H3.
What are the key properties of 2,6-dichloro-4-(8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline?
2,6-dichloro-4-(8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline has a molecular weight of 377.23 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(8-methoxy-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl)aniline is sourced from PubChem (CID 25102388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).