6-(1-methyl-2-oxidoindazol-2-ium-3-yl)-3,4-dihydropyran-2-one

C13H12N2O3 — CID 169094020

IUPAC6-(1-methyl-2-oxidoindazol-2-ium-3-yl)-3,4-dihydropyran-2-one
SMILESCn1c2ccccc2c(C2=CCCC(=O)O2)[n+]1[O-]
InChIInChI=1S/C13H12N2O3/c1-14-10-6-3-2-5-9(10)13(15(14)17)11-7-4-8-12(16)18-11/h2-3,5-7H,4,8H2,1H3
InChIKeyBKUTTWOHZDGJPX-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.49
Rot. Bonds1

About 6-(1-methyl-2-oxidoindazol-2-ium-3-yl)-3,4-dihydropyran-2-one

6-(1-methyl-2-oxidoindazol-2-ium-3-yl)-3,4-dihydropyran-2-one (PubChem CID 169094020) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 6-(1-methyl-2-oxidoindazol-2-ium-3-yl)-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name6-(1-methyl-2-oxidoindazol-2-ium-3-yl)-3,4-dihydropyran-2-one
PubChem CID169094020
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name6-(1-methyl-2-oxidoindazol-2-ium-3-yl)-3,4-dihydropyran-2-one
SMILESCn1c2ccccc2c(C2=CCCC(=O)O2)[n+]1[O-]
InChIInChI=1S/C13H12N2O3/c1-14-10-6-3-2-5-9(10)13(15(14)17)11-7-4-8-12(16)18-11/h2-3,5-7H,4,8H2,1H3
InChIKeyBKUTTWOHZDGJPX-UHFFFAOYSA-N
XLogP1.49
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methyl-2-oxidoindazol-2-ium-3-yl)-3,4-dihydropyran-2-one?
The IUPAC name of 6-(1-methyl-2-oxidoindazol-2-ium-3-yl)-3,4-dihydropyran-2-one (CID 169094020) is 6-(1-methyl-2-oxidoindazol-2-ium-3-yl)-3,4-dihydropyran-2-one.
What is the SMILES notation for 6-(1-methyl-2-oxidoindazol-2-ium-3-yl)-3,4-dihydropyran-2-one?
The canonical SMILES for 6-(1-methyl-2-oxidoindazol-2-ium-3-yl)-3,4-dihydropyran-2-one is Cn1c2ccccc2c(C2=CCCC(=O)O2)[n+]1[O-].
What is the InChIKey of 6-(1-methyl-2-oxidoindazol-2-ium-3-yl)-3,4-dihydropyran-2-one?
The InChIKey is BKUTTWOHZDGJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-14-10-6-3-2-5-9(10)13(15(14)17)11-7-4-8-12(16)18-11/h2-3,5-7H,4,8H2,1H3.
What are the key properties of 6-(1-methyl-2-oxidoindazol-2-ium-3-yl)-3,4-dihydropyran-2-one?
6-(1-methyl-2-oxidoindazol-2-ium-3-yl)-3,4-dihydropyran-2-one has a molecular weight of 244.25 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methyl-2-oxidoindazol-2-ium-3-yl)-3,4-dihydropyran-2-one is sourced from PubChem (CID 169094020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).