3-(1-ethoxyethenyl)-7-nitro-6-phenyl-2H-indazole

C17H15N3O3 — CID 140861900

IUPAC3-(1-ethoxyethenyl)-7-nitro-6-phenyl-2H-indazole
SMILESC=C(OCC)c1[nH]nc2c([N+](=O)[O-])c(-c3ccccc3)ccc12
InChIInChI=1S/C17H15N3O3/c1-3-23-11(2)15-14-10-9-13(12-7-5-4-6-8-12)17(20(21)22)16(14)19-18-15/h4-10H,2-3H2,1H3,(H,18,19)
InChIKeyQCRAZZREVVFTOZ-UHFFFAOYSA-N
MW309.33 g/mol
LogP4.15
Rot. Bonds5

About 3-(1-ethoxyethenyl)-7-nitro-6-phenyl-2H-indazole

3-(1-ethoxyethenyl)-7-nitro-6-phenyl-2H-indazole (PubChem CID 140861900) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-(1-ethoxyethenyl)-7-nitro-6-phenyl-2H-indazole.

Molecular Properties

Compound Name3-(1-ethoxyethenyl)-7-nitro-6-phenyl-2H-indazole
PubChem CID140861900
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name3-(1-ethoxyethenyl)-7-nitro-6-phenyl-2H-indazole
SMILESC=C(OCC)c1[nH]nc2c([N+](=O)[O-])c(-c3ccccc3)ccc12
InChIInChI=1S/C17H15N3O3/c1-3-23-11(2)15-14-10-9-13(12-7-5-4-6-8-12)17(20(21)22)16(14)19-18-15/h4-10H,2-3H2,1H3,(H,18,19)
InChIKeyQCRAZZREVVFTOZ-UHFFFAOYSA-N
XLogP4.15
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 3-(1-ethoxyethenyl)-7-nitro-6-phenyl-2H-indazole?
The IUPAC name of 3-(1-ethoxyethenyl)-7-nitro-6-phenyl-2H-indazole (CID 140861900) is 3-(1-ethoxyethenyl)-7-nitro-6-phenyl-2H-indazole.
What is the SMILES notation for 3-(1-ethoxyethenyl)-7-nitro-6-phenyl-2H-indazole?
The canonical SMILES for 3-(1-ethoxyethenyl)-7-nitro-6-phenyl-2H-indazole is C=C(OCC)c1[nH]nc2c([N+](=O)[O-])c(-c3ccccc3)ccc12.
What is the InChIKey of 3-(1-ethoxyethenyl)-7-nitro-6-phenyl-2H-indazole?
The InChIKey is QCRAZZREVVFTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-3-23-11(2)15-14-10-9-13(12-7-5-4-6-8-12)17(20(21)22)16(14)19-18-15/h4-10H,2-3H2,1H3,(H,18,19).
What are the key properties of 3-(1-ethoxyethenyl)-7-nitro-6-phenyl-2H-indazole?
3-(1-ethoxyethenyl)-7-nitro-6-phenyl-2H-indazole has a molecular weight of 309.33 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxyethenyl)-7-nitro-6-phenyl-2H-indazole is sourced from PubChem (CID 140861900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).