4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol

C17H13N7O3 — CID 135404069

IUPAC4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
SMILESCc1cccc2c1[nH]c1nc(N/N=C/c3ccc(O)c([N+](=O)[O-])c3)nnc12
InChIInChI=1S/C17H13N7O3/c1-9-3-2-4-11-14(9)19-16-15(11)21-23-17(20-16)22-18-8-10-5-6-13(25)12(7-10)24(26)27/h2-8,25H,1H3,(H2,19,20,22,23)/b18-8+
InChIKeyXRMUBOFZONXCPE-QGMBQPNBSA-N
MW363.34 g/mol
LogP2.87
Rot. Bonds4

About 4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol

4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol (PubChem CID 135404069) has the molecular formula C17H13N7O3 and a molecular weight of 363.34 g/mol. Its IUPAC name is 4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
PubChem CID135404069
Molecular FormulaC17H13N7O3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
SMILESCc1cccc2c1[nH]c1nc(N/N=C/c3ccc(O)c([N+](=O)[O-])c3)nnc12
InChIInChI=1S/C17H13N7O3/c1-9-3-2-4-11-14(9)19-16-15(11)21-23-17(20-16)22-18-8-10-5-6-13(25)12(7-10)24(26)27/h2-8,25H,1H3,(H2,19,20,22,23)/b18-8+
InChIKeyXRMUBOFZONXCPE-QGMBQPNBSA-N
XLogP2.87
TPSA142.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(Z)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135514381
4-[(Z)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135446615
N-[(Z)-benzylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6414497
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 22304514
6-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412333
N-[(Z)-(3-methoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6416330
N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6799718
4-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 135583629
6-methyl-N-[(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6842153
2-bromo-6-methoxy-4-[(Z)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135446616
2-methoxy-6-[(Z)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 136732755
2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135816533

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol?
The IUPAC name of 4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol (CID 135404069) is 4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol.
What is the SMILES notation for 4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol?
The canonical SMILES for 4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol is Cc1cccc2c1[nH]c1nc(N/N=C/c3ccc(O)c([N+](=O)[O-])c3)nnc12.
What is the InChIKey of 4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol?
The InChIKey is XRMUBOFZONXCPE-QGMBQPNBSA-N. The full InChI is InChI=1S/C17H13N7O3/c1-9-3-2-4-11-14(9)19-16-15(11)21-23-17(20-16)22-18-8-10-5-6-13(25)12(7-10)24(26)27/h2-8,25H,1H3,(H2,19,20,22,23)/b18-8+.
What are the key properties of 4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol?
4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol has a molecular weight of 363.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol is sourced from PubChem (CID 135404069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).