3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione

C19H14N2O3 — CID 155354531

IUPAC3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione
SMILESCCOc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C19H14N2O3/c1-2-24-19-15-16(21(20-19)12-8-4-3-5-9-12)13-10-6-7-11-14(13)17(22)18(15)23/h3-11H,2H2,1H3
InChIKeyHIOUILDTWUCYBT-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.32
Rot. Bonds3

About 3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione

3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione (PubChem CID 155354531) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione.

Molecular Properties

Compound Name3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione
PubChem CID155354531
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione
SMILESCCOc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C19H14N2O3/c1-2-24-19-15-16(21(20-19)12-8-4-3-5-9-12)13-10-6-7-11-14(13)17(22)18(15)23/h3-11H,2H2,1H3
InChIKeyHIOUILDTWUCYBT-UHFFFAOYSA-N
XLogP3.32
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione?
The IUPAC name of 3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione (CID 155354531) is 3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione.
What is the SMILES notation for 3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione?
The canonical SMILES for 3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione is CCOc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione?
The InChIKey is HIOUILDTWUCYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c1-2-24-19-15-16(21(20-19)12-8-4-3-5-9-12)13-10-6-7-11-14(13)17(22)18(15)23/h3-11H,2H2,1H3.
What are the key properties of 3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione?
3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione has a molecular weight of 318.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-phenylbenzo[g]indazole-4,5-dione is sourced from PubChem (CID 155354531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).