4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol

C10H9N5O4 — CID 793810

IUPAC4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol
SMILESCOc1cc(C=Nn2cnnc2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N5O4/c1-19-8-2-7(4-13-14-5-11-12-6-14)10(16)9(3-8)15(17)18/h2-6,16H,1H3
InChIKeyJITLCJLLPHISDO-UHFFFAOYSA-N
MW263.21 g/mol
LogP0.78
Rot. Bonds4

About 4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol

4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol (PubChem CID 793810) has the molecular formula C10H9N5O4 and a molecular weight of 263.21 g/mol. Its IUPAC name is 4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol.

Molecular Properties

Compound Name4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol
PubChem CID793810
Molecular FormulaC10H9N5O4
Molecular Weight263.21 g/mol
Exact Mass263.07
IUPAC Name4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol
SMILESCOc1cc(C=Nn2cnnc2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N5O4/c1-19-8-2-7(4-13-14-5-11-12-6-14)10(16)9(3-8)15(17)18/h2-6,16H,1H3
InChIKeyJITLCJLLPHISDO-UHFFFAOYSA-N
XLogP0.78
TPSA115.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135421623
4-bromo-2-nitro-6-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135562926
1-(2,4-dimethoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 758976
4-methoxy-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-6-nitrophenol
CID 2316172
[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea
CID 5219276
2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol
CID 791892
1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 3943394
2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 5090745
2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 3400767
4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol
CID 135814103
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-methoxy-6-nitrophenol
CID 168626377
1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3584392

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol?
The IUPAC name of 4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol (CID 793810) is 4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol.
What is the SMILES notation for 4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol?
The canonical SMILES for 4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol is COc1cc(C=Nn2cnnc2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol?
The InChIKey is JITLCJLLPHISDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O4/c1-19-8-2-7(4-13-14-5-11-12-6-14)10(16)9(3-8)15(17)18/h2-6,16H,1H3.
What are the key properties of 4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol?
4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol has a molecular weight of 263.21 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol is sourced from PubChem (CID 793810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).