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

C16H11Cl2N5O2 — CID 25162961

IUPAC2,6-dichloro-4-(8-nitro-3,4-dihydropyrazino[1,2-b]indazol-1-yl)aniline
SMILESNc1c(Cl)cc(C2=NCCn3nc4cc([N+](=O)[O-])ccc4c32)cc1Cl
InChIInChI=1S/C16H11Cl2N5O2/c17-11-5-8(6-12(18)14(11)19)15-16-10-2-1-9(23(24)25)7-13(10)21-22(16)4-3-20-15/h1-2,5-7H,3-4,19H2
InChIKeyDUTTUNWLYJFCOC-UHFFFAOYSA-N
MW376.20 g/mol
LogP3.68
Rot. Bonds2

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

2,6-dichloro-4-(8-nitro-3,4-dihydropyrazino[1,2-b]indazol-1-yl)aniline (PubChem CID 25162961) has the molecular formula C16H11Cl2N5O2 and a molecular weight of 376.20 g/mol. Its IUPAC name is 2,6-dichloro-4-(8-nitro-3,4-dihydropyrazino[1,2-b]indazol-1-yl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-(8-nitro-3,4-dihydropyrazino[1,2-b]indazol-1-yl)aniline
PubChem CID25162961
Molecular FormulaC16H11Cl2N5O2
Molecular Weight376.20 g/mol
Exact Mass375.03
IUPAC Name2,6-dichloro-4-(8-nitro-3,4-dihydropyrazino[1,2-b]indazol-1-yl)aniline
SMILESNc1c(Cl)cc(C2=NCCn3nc4cc([N+](=O)[O-])ccc4c32)cc1Cl
InChIInChI=1S/C16H11Cl2N5O2/c17-11-5-8(6-12(18)14(11)19)15-16-10-2-1-9(23(24)25)7-13(10)21-22(16)4-3-20-15/h1-2,5-7H,3-4,19H2
InChIKeyDUTTUNWLYJFCOC-UHFFFAOYSA-N
XLogP3.68
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(8-nitro-3,4-dihydropyrazino[1,2-b]indazol-1-yl)aniline?
The IUPAC name of 2,6-dichloro-4-(8-nitro-3,4-dihydropyrazino[1,2-b]indazol-1-yl)aniline (CID 25162961) is 2,6-dichloro-4-(8-nitro-3,4-dihydropyrazino[1,2-b]indazol-1-yl)aniline.
What is the SMILES notation for 2,6-dichloro-4-(8-nitro-3,4-dihydropyrazino[1,2-b]indazol-1-yl)aniline?
The canonical SMILES for 2,6-dichloro-4-(8-nitro-3,4-dihydropyrazino[1,2-b]indazol-1-yl)aniline is Nc1c(Cl)cc(C2=NCCn3nc4cc([N+](=O)[O-])ccc4c32)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(8-nitro-3,4-dihydropyrazino[1,2-b]indazol-1-yl)aniline?
The InChIKey is DUTTUNWLYJFCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N5O2/c17-11-5-8(6-12(18)14(11)19)15-16-10-2-1-9(23(24)25)7-13(10)21-22(16)4-3-20-15/h1-2,5-7H,3-4,19H2.
What are the key properties of 2,6-dichloro-4-(8-nitro-3,4-dihydropyrazino[1,2-b]indazol-1-yl)aniline?
2,6-dichloro-4-(8-nitro-3,4-dihydropyrazino[1,2-b]indazol-1-yl)aniline has a molecular weight of 376.20 g/mol, XLogP of 3.68, 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-3,4-dihydropyrazino[1,2-b]indazol-1-yl)aniline is sourced from PubChem (CID 25162961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).