3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione

C21H18N2O3 — CID 155354528

IUPAC3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione
SMILESCC(C)COc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C21H18N2O3/c1-13(2)12-26-21-17-18(23(22-21)14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(24)20(17)25/h3-11,13H,12H2,1-2H3
InChIKeyDRWKWCWNXCOAJN-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.95
Rot. Bonds4

About 3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione

3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione (PubChem CID 155354528) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione.

Molecular Properties

Compound Name3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione
PubChem CID155354528
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione
SMILESCC(C)COc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C21H18N2O3/c1-13(2)12-26-21-17-18(23(22-21)14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(24)20(17)25/h3-11,13H,12H2,1-2H3
InChIKeyDRWKWCWNXCOAJN-UHFFFAOYSA-N
XLogP3.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.95
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-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione?
The IUPAC name of 3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione (CID 155354528) is 3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione.
What is the SMILES notation for 3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione?
The canonical SMILES for 3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione is CC(C)COc1nn(-c2ccccc2)c2c1C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione?
The InChIKey is DRWKWCWNXCOAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-13(2)12-26-21-17-18(23(22-21)14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(24)20(17)25/h3-11,13H,12H2,1-2H3.
What are the key properties of 3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione?
3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione has a molecular weight of 346.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-1-phenylbenzo[g]indazole-4,5-dione is sourced from PubChem (CID 155354528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).