1-[2-(3-ethylindazol-2-yl)phenyl]propane-1,2-dione

C18H16N2O2 — CID 2054264

IUPAC1-[2-(3-ethylindazol-2-yl)phenyl]propane-1,2-dione
SMILESCCc1c2ccccc2nn1-c1ccccc1C(=O)C(C)=O
InChIInChI=1S/C18H16N2O2/c1-3-16-13-8-4-6-10-15(13)19-20(16)17-11-7-5-9-14(17)18(22)12(2)21/h4-11H,3H2,1-2H3
InChIKeyRTMGJGJOIVCDEA-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.36
Rot. Bonds4

About 1-[2-(3-ethylindazol-2-yl)phenyl]propane-1,2-dione

1-[2-(3-ethylindazol-2-yl)phenyl]propane-1,2-dione (PubChem CID 2054264) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[2-(3-ethylindazol-2-yl)phenyl]propane-1,2-dione.

Molecular Properties

Compound Name1-[2-(3-ethylindazol-2-yl)phenyl]propane-1,2-dione
PubChem CID2054264
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name1-[2-(3-ethylindazol-2-yl)phenyl]propane-1,2-dione
SMILESCCc1c2ccccc2nn1-c1ccccc1C(=O)C(C)=O
InChIInChI=1S/C18H16N2O2/c1-3-16-13-8-4-6-10-15(13)19-20(16)17-11-7-5-9-14(17)18(22)12(2)21/h4-11H,3H2,1-2H3
InChIKeyRTMGJGJOIVCDEA-UHFFFAOYSA-N
XLogP3.36
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethylindazol-2-yl)phenyl]propane-1,2-dione?
The IUPAC name of 1-[2-(3-ethylindazol-2-yl)phenyl]propane-1,2-dione (CID 2054264) is 1-[2-(3-ethylindazol-2-yl)phenyl]propane-1,2-dione.
What is the SMILES notation for 1-[2-(3-ethylindazol-2-yl)phenyl]propane-1,2-dione?
The canonical SMILES for 1-[2-(3-ethylindazol-2-yl)phenyl]propane-1,2-dione is CCc1c2ccccc2nn1-c1ccccc1C(=O)C(C)=O.
What is the InChIKey of 1-[2-(3-ethylindazol-2-yl)phenyl]propane-1,2-dione?
The InChIKey is RTMGJGJOIVCDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-3-16-13-8-4-6-10-15(13)19-20(16)17-11-7-5-9-14(17)18(22)12(2)21/h4-11H,3H2,1-2H3.
What are the key properties of 1-[2-(3-ethylindazol-2-yl)phenyl]propane-1,2-dione?
1-[2-(3-ethylindazol-2-yl)phenyl]propane-1,2-dione has a molecular weight of 292.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethylindazol-2-yl)phenyl]propane-1,2-dione is sourced from PubChem (CID 2054264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).