2-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol

C15H16N8O7 — CID 135936333

IUPAC2-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
SMILESCOc1nc(N/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)nc(N2CCOCC2)n1
InChIInChI=1S/C15H16N8O7/c1-29-15-18-13(17-14(19-15)21-2-4-30-5-3-21)20-16-8-9-6-10(22(25)26)7-11(12(9)24)23(27)28/h6-8,24H,2-5H2,1H3,(H,17,18,19,20)/b16-8-
InChIKeySVHMJDBXCGCWTJ-PXNMLYILSA-N
MW420.34 g/mol
LogP0.68
Rot. Bonds7

About 2-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol

2-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol (PubChem CID 135936333) has the molecular formula C15H16N8O7 and a molecular weight of 420.34 g/mol. Its IUPAC name is 2-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol.

Molecular Properties

Compound Name2-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
PubChem CID135936333
Molecular FormulaC15H16N8O7
Molecular Weight420.34 g/mol
Exact Mass420.11
IUPAC Name2-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
SMILESCOc1nc(N/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)nc(N2CCOCC2)n1
InChIInChI=1S/C15H16N8O7/c1-29-15-18-13(17-14(19-15)21-2-4-30-5-3-21)20-16-8-9-6-10(22(25)26)7-11(12(9)24)23(27)28/h6-8,24H,2-5H2,1H3,(H,17,18,19,20)/b16-8-
InChIKeySVHMJDBXCGCWTJ-PXNMLYILSA-N
XLogP0.68
TPSA191.27 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol?
The IUPAC name of 2-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol (CID 135936333) is 2-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol.
What is the SMILES notation for 2-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol?
The canonical SMILES for 2-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol is COc1nc(N/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)nc(N2CCOCC2)n1.
What is the InChIKey of 2-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol?
The InChIKey is SVHMJDBXCGCWTJ-PXNMLYILSA-N. The full InChI is InChI=1S/C15H16N8O7/c1-29-15-18-13(17-14(19-15)21-2-4-30-5-3-21)20-16-8-9-6-10(22(25)26)7-11(12(9)24)23(27)28/h6-8,24H,2-5H2,1H3,(H,17,18,19,20)/b16-8-.
What are the key properties of 2-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol?
2-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol has a molecular weight of 420.34 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol is sourced from PubChem (CID 135936333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).