2-[(E)-C-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]phenol

C16H11BrN6O — CID 135580536

IUPAC2-[(E)-C-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]phenol
SMILESN/N=C(/c1nnc2c(n1)[nH]c1ccc(Br)cc12)c1ccccc1O
InChIInChI=1S/C16H11BrN6O/c17-8-5-6-11-10(7-8)14-15(19-11)20-16(23-22-14)13(21-18)9-3-1-2-4-12(9)24/h1-7,24H,18H2,(H,19,20,23)/b21-13+
InChIKeyNNKKLCXDABODBN-FYJGNVAPSA-N
MW383.21 g/mol
LogP2.69
Rot. Bonds2

About 2-[(E)-C-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]phenol

2-[(E)-C-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]phenol (PubChem CID 135580536) has the molecular formula C16H11BrN6O and a molecular weight of 383.21 g/mol. Its IUPAC name is 2-[(E)-C-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]phenol.

Molecular Properties

Compound Name2-[(E)-C-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]phenol
PubChem CID135580536
Molecular FormulaC16H11BrN6O
Molecular Weight383.21 g/mol
Exact Mass382.02
IUPAC Name2-[(E)-C-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]phenol
SMILESN/N=C(/c1nnc2c(n1)[nH]c1ccc(Br)cc12)c1ccccc1O
InChIInChI=1S/C16H11BrN6O/c17-8-5-6-11-10(7-8)14-15(19-11)20-16(23-22-14)13(21-18)9-3-1-2-4-12(9)24/h1-7,24H,18H2,(H,19,20,23)/b21-13+
InChIKeyNNKKLCXDABODBN-FYJGNVAPSA-N
XLogP2.69
TPSA113.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-C-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]phenol?
The IUPAC name of 2-[(E)-C-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]phenol (CID 135580536) is 2-[(E)-C-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]phenol.
What is the SMILES notation for 2-[(E)-C-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]phenol?
The canonical SMILES for 2-[(E)-C-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]phenol is N/N=C(/c1nnc2c(n1)[nH]c1ccc(Br)cc12)c1ccccc1O.
What is the InChIKey of 2-[(E)-C-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]phenol?
The InChIKey is NNKKLCXDABODBN-FYJGNVAPSA-N. The full InChI is InChI=1S/C16H11BrN6O/c17-8-5-6-11-10(7-8)14-15(19-11)20-16(23-22-14)13(21-18)9-3-1-2-4-12(9)24/h1-7,24H,18H2,(H,19,20,23)/b21-13+.
What are the key properties of 2-[(E)-C-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]phenol?
2-[(E)-C-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]phenol has a molecular weight of 383.21 g/mol, XLogP of 2.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)carbonohydrazonoyl]phenol is sourced from PubChem (CID 135580536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).