2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol

C9H7N5O3 — CID 135615334

IUPAC2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
SMILESO=[N+]([O-])c1cccc(/C=N/c2ncn[nH]2)c1O
InChIInChI=1S/C9H7N5O3/c15-8-6(2-1-3-7(8)14(16)17)4-10-9-11-5-12-13-9/h1-5,15H,(H,11,12,13)/b10-4+
InChIKeyKHRPXHHAQYRBEP-ONNFQVAWSA-N
MW233.19 g/mol
LogP1.17
Rot. Bonds3

About 2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol

2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol (PubChem CID 135615334) has the molecular formula C9H7N5O3 and a molecular weight of 233.19 g/mol. Its IUPAC name is 2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol.

Molecular Properties

Compound Name2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
PubChem CID135615334
Molecular FormulaC9H7N5O3
Molecular Weight233.19 g/mol
Exact Mass233.05
IUPAC Name2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol
SMILESO=[N+]([O-])c1cccc(/C=N/c2ncn[nH]2)c1O
InChIInChI=1S/C9H7N5O3/c15-8-6(2-1-3-7(8)14(16)17)4-10-9-11-5-12-13-9/h1-5,15H,(H,11,12,13)/b10-4+
InChIKeyKHRPXHHAQYRBEP-ONNFQVAWSA-N
XLogP1.17
TPSA117.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(methyliminomethyl)-6-nitrophenol
CID 4779353
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
CID 137173262
2-[(5-chloroquinolin-8-yl)iminomethyl]-6-nitrophenol
CID 779324
2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052
2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol
CID 135953850
2-nitro-6-(propyliminomethyl)phenol
CID 136693324
2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol
CID 137172966
1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine
CID 3834790
3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol
CID 3111549
2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol
CID 173446234
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]pyridine-2-carboxamide
CID 3707808

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The IUPAC name of 2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol (CID 135615334) is 2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol.
What is the SMILES notation for 2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The canonical SMILES for 2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol is O=[N+]([O-])c1cccc(/C=N/c2ncn[nH]2)c1O.
What is the InChIKey of 2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
The InChIKey is KHRPXHHAQYRBEP-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H7N5O3/c15-8-6(2-1-3-7(8)14(16)17)4-10-9-11-5-12-13-9/h1-5,15H,(H,11,12,13)/b10-4+.
What are the key properties of 2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol?
2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol has a molecular weight of 233.19 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(E)-1H-1,2,4-triazol-5-yliminomethyl]phenol is sourced from PubChem (CID 135615334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).