1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one

C12H12N2O4 — CID 90992924

IUPAC1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one
SMILESCCn1nc(CO)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C12H12N2O4/c1-2-14-9-4-11-10(17-6-18-11)3-7(9)12(16)8(5-15)13-14/h3-4,15H,2,5-6H2,1H3
InChIKeyVFXVIVPYYQLWNC-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.64
Rot. Bonds2

About 1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one

1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one (PubChem CID 90992924) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one.

Molecular Properties

Compound Name1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one
PubChem CID90992924
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one
SMILESCCn1nc(CO)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C12H12N2O4/c1-2-14-9-4-11-10(17-6-18-11)3-7(9)12(16)8(5-15)13-14/h3-4,15H,2,5-6H2,1H3
InChIKeyVFXVIVPYYQLWNC-UHFFFAOYSA-N
XLogP0.64
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one?
The IUPAC name of 1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one (CID 90992924) is 1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one.
What is the SMILES notation for 1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one?
The canonical SMILES for 1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one is CCn1nc(CO)c(=O)c2cc3c(cc21)OCO3.
What is the InChIKey of 1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one?
The InChIKey is VFXVIVPYYQLWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-2-14-9-4-11-10(17-6-18-11)3-7(9)12(16)8(5-15)13-14/h3-4,15H,2,5-6H2,1H3.
What are the key properties of 1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one?
1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one has a molecular weight of 248.24 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one is sourced from PubChem (CID 90992924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).