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

C16H14N4O4 — CID 3116011

IUPAC2-ethoxy-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3[nH]ncc3c2)c1O
InChIInChI=1S/C16H14N4O4/c1-2-24-15-7-13(20(22)23)6-11(16(15)21)8-17-12-3-4-14-10(5-12)9-18-19-14/h3-9,21H,2H2,1H3,(H,18,19)/b17-8+
InChIKeyZNAKRVOKGDXMPY-CAOOACKPSA-N
MW326.31 g/mol
LogP3.33
Rot. Bonds5

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

2-ethoxy-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol (PubChem CID 3116011) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-ethoxy-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-ethoxy-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol
PubChem CID3116011
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name2-ethoxy-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3[nH]ncc3c2)c1O
InChIInChI=1S/C16H14N4O4/c1-2-24-15-7-13(20(22)23)6-11(16(15)21)8-17-12-3-4-14-10(5-12)9-18-19-14/h3-9,21H,2H2,1H3,(H,18,19)/b17-8+
InChIKeyZNAKRVOKGDXMPY-CAOOACKPSA-N
XLogP3.33
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol?
The IUPAC name of 2-ethoxy-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol (CID 3116011) is 2-ethoxy-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol.
What is the SMILES notation for 2-ethoxy-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol?
The canonical SMILES for 2-ethoxy-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol is CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3[nH]ncc3c2)c1O.
What is the InChIKey of 2-ethoxy-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol?
The InChIKey is ZNAKRVOKGDXMPY-CAOOACKPSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-2-24-15-7-13(20(22)23)6-11(16(15)21)8-17-12-3-4-14-10(5-12)9-18-19-14/h3-9,21H,2H2,1H3,(H,18,19)/b17-8+.
What are the key properties of 2-ethoxy-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol?
2-ethoxy-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol has a molecular weight of 326.31 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol is sourced from PubChem (CID 3116011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).