2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol

C15H12N4O4 — CID 3116012

IUPAC2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3[nH]ncc3c2)c1O
InChIInChI=1S/C15H12N4O4/c1-23-14-6-12(19(21)22)5-10(15(14)20)7-16-11-2-3-13-9(4-11)8-17-18-13/h2-8,20H,1H3,(H,17,18)/b16-7+
InChIKeyCJTQTETYYZCXPF-FRKPEAEDSA-N
MW312.29 g/mol
LogP2.94
Rot. Bonds4

About 2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol

2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol (PubChem CID 3116012) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol.

Molecular Properties

Compound Name2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol
PubChem CID3116012
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3[nH]ncc3c2)c1O
InChIInChI=1S/C15H12N4O4/c1-23-14-6-12(19(21)22)5-10(15(14)20)7-16-11-2-3-13-9(4-11)8-17-18-13/h2-8,20H,1H3,(H,17,18)/b16-7+
InChIKeyCJTQTETYYZCXPF-FRKPEAEDSA-N
XLogP2.94
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.94
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-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol
CID 3534071
2-(1H-indazol-5-yliminomethyl)-4-nitrophenol
CID 3110766
5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 3258918
2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 4174441
2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,6-dimethylphenol
CID 3664795
2-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 1079439
2-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 5180859
2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-methoxy-4-nitrophenol
CID 135492228
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 136733461
5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 3291118
2-[[(3,4-dichlorophenyl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol
CID 136704644

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol?
The IUPAC name of 2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol (CID 3116012) is 2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol.
What is the SMILES notation for 2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol?
The canonical SMILES for 2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol is COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3[nH]ncc3c2)c1O.
What is the InChIKey of 2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol?
The InChIKey is CJTQTETYYZCXPF-FRKPEAEDSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-23-14-6-12(19(21)22)5-10(15(14)20)7-16-11-2-3-13-9(4-11)8-17-18-13/h2-8,20H,1H3,(H,17,18)/b16-7+.
What are the key properties of 2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol?
2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol has a molecular weight of 312.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol is sourced from PubChem (CID 3116012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).