8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine

C17H12BrN7O2 — CID 53265137

IUPAC8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccccc3[N+](=O)[O-])nc21
InChIInChI=1S/C17H12BrN7O2/c1-24-14-7-6-11(18)8-12(14)15-16(24)20-17(23-21-15)22-19-9-10-4-2-3-5-13(10)25(26)27/h2-9H,1H3,(H,20,22,23)/b19-9+
InChIKeyLWWZZMVGGXOQLY-DJKKODMXSA-N
MW426.23 g/mol
LogP3.63
Rot. Bonds4

About 8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine

8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265137) has the molecular formula C17H12BrN7O2 and a molecular weight of 426.23 g/mol. Its IUPAC name is 8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound Name8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53265137
Molecular FormulaC17H12BrN7O2
Molecular Weight426.23 g/mol
Exact Mass425.02
IUPAC Name8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccccc3[N+](=O)[O-])nc21
InChIInChI=1S/C17H12BrN7O2/c1-24-14-7-6-11(18)8-12(14)15-16(24)20-17(23-21-15)22-19-9-10-4-2-3-5-13(10)25(26)27/h2-9H,1H3,(H,20,22,23)/b19-9+
InChIKeyLWWZZMVGGXOQLY-DJKKODMXSA-N
XLogP3.63
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726325
N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163831
4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135648188
4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135580336
4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135489020
8-bromo-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265311
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265105
2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726324
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265564
2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 45037627
8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265791
5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 45037539

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of 8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265137) is 8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for 8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for 8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine is Cn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccccc3[N+](=O)[O-])nc21.
What is the InChIKey of 8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is LWWZZMVGGXOQLY-DJKKODMXSA-N. The full InChI is InChI=1S/C17H12BrN7O2/c1-24-14-7-6-11(18)8-12(14)15-16(24)20-17(23-21-15)22-19-9-10-4-2-3-5-13(10)25(26)27/h2-9H,1H3,(H,20,22,23)/b19-9+.
What are the key properties of 8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 426.23 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).