3-(hydroxymethyl)-7-methoxy-4aH-quinolin-2-one

C11H11NO3 — CID 78209004

IUPAC3-(hydroxymethyl)-7-methoxy-4aH-quinolin-2-one
SMILESCOC1=CC2=NC(=O)C(CO)=CC2C=C1
InChIInChI=1S/C11H11NO3/c1-15-9-3-2-7-4-8(6-13)11(14)12-10(7)5-9/h2-5,7,13H,6H2,1H3
InChIKeyJTDPADAAZFGGEF-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.60
Rot. Bonds2

About 3-(hydroxymethyl)-7-methoxy-4aH-quinolin-2-one

3-(hydroxymethyl)-7-methoxy-4aH-quinolin-2-one (PubChem CID 78209004) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-(hydroxymethyl)-7-methoxy-4aH-quinolin-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-7-methoxy-4aH-quinolin-2-one
PubChem CID78209004
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-(hydroxymethyl)-7-methoxy-4aH-quinolin-2-one
SMILESCOC1=CC2=NC(=O)C(CO)=CC2C=C1
InChIInChI=1S/C11H11NO3/c1-15-9-3-2-7-4-8(6-13)11(14)12-10(7)5-9/h2-5,7,13H,6H2,1H3
InChIKeyJTDPADAAZFGGEF-UHFFFAOYSA-N
XLogP0.60
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-7-methoxy-4aH-quinolin-2-one?
The IUPAC name of 3-(hydroxymethyl)-7-methoxy-4aH-quinolin-2-one (CID 78209004) is 3-(hydroxymethyl)-7-methoxy-4aH-quinolin-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-7-methoxy-4aH-quinolin-2-one?
The canonical SMILES for 3-(hydroxymethyl)-7-methoxy-4aH-quinolin-2-one is COC1=CC2=NC(=O)C(CO)=CC2C=C1.
What is the InChIKey of 3-(hydroxymethyl)-7-methoxy-4aH-quinolin-2-one?
The InChIKey is JTDPADAAZFGGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-15-9-3-2-7-4-8(6-13)11(14)12-10(7)5-9/h2-5,7,13H,6H2,1H3.
What are the key properties of 3-(hydroxymethyl)-7-methoxy-4aH-quinolin-2-one?
3-(hydroxymethyl)-7-methoxy-4aH-quinolin-2-one has a molecular weight of 205.21 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-7-methoxy-4aH-quinolin-2-one is sourced from PubChem (CID 78209004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).