1-(1-methylindazol-3-yl)-3-(oxolan-3-yl)propane-1,3-dione

C15H16N2O3 — CID 103119509

IUPAC1-(1-methylindazol-3-yl)-3-(oxolan-3-yl)propane-1,3-dione
SMILESCn1nc(C(=O)CC(=O)C2CCOC2)c2ccccc21
InChIInChI=1S/C15H16N2O3/c1-17-12-5-3-2-4-11(12)15(16-17)14(19)8-13(18)10-6-7-20-9-10/h2-5,10H,6-9H2,1H3
InChIKeyOFADMTCANUYYDX-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.75
Rot. Bonds4

About 1-(1-methylindazol-3-yl)-3-(oxolan-3-yl)propane-1,3-dione

1-(1-methylindazol-3-yl)-3-(oxolan-3-yl)propane-1,3-dione (PubChem CID 103119509) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(1-methylindazol-3-yl)-3-(oxolan-3-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(1-methylindazol-3-yl)-3-(oxolan-3-yl)propane-1,3-dione
PubChem CID103119509
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-(1-methylindazol-3-yl)-3-(oxolan-3-yl)propane-1,3-dione
SMILESCn1nc(C(=O)CC(=O)C2CCOC2)c2ccccc21
InChIInChI=1S/C15H16N2O3/c1-17-12-5-3-2-4-11(12)15(16-17)14(19)8-13(18)10-6-7-20-9-10/h2-5,10H,6-9H2,1H3
InChIKeyOFADMTCANUYYDX-UHFFFAOYSA-N
XLogP1.75
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindazol-3-yl)-3-(oxolan-3-yl)propane-1,3-dione?
The IUPAC name of 1-(1-methylindazol-3-yl)-3-(oxolan-3-yl)propane-1,3-dione (CID 103119509) is 1-(1-methylindazol-3-yl)-3-(oxolan-3-yl)propane-1,3-dione.
What is the SMILES notation for 1-(1-methylindazol-3-yl)-3-(oxolan-3-yl)propane-1,3-dione?
The canonical SMILES for 1-(1-methylindazol-3-yl)-3-(oxolan-3-yl)propane-1,3-dione is Cn1nc(C(=O)CC(=O)C2CCOC2)c2ccccc21.
What is the InChIKey of 1-(1-methylindazol-3-yl)-3-(oxolan-3-yl)propane-1,3-dione?
The InChIKey is OFADMTCANUYYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-17-12-5-3-2-4-11(12)15(16-17)14(19)8-13(18)10-6-7-20-9-10/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-(1-methylindazol-3-yl)-3-(oxolan-3-yl)propane-1,3-dione?
1-(1-methylindazol-3-yl)-3-(oxolan-3-yl)propane-1,3-dione has a molecular weight of 272.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindazol-3-yl)-3-(oxolan-3-yl)propane-1,3-dione is sourced from PubChem (CID 103119509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).