(4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate

C13H11NO4 — CID 177422455

IUPAC(4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate
SMILESCC(=O)Oc1c(C)c2c(c3ncccc13)OCO2
InChIInChI=1S/C13H11NO4/c1-7-11(18-8(2)15)9-4-3-5-14-10(9)13-12(7)16-6-17-13/h3-5H,6H2,1-2H3
InChIKeyVEERNPCJQVLMRG-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.20
Rot. Bonds1

About (4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate

(4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate (PubChem CID 177422455) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is (4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate.

Molecular Properties

Compound Name(4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate
PubChem CID177422455
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name(4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate
SMILESCC(=O)Oc1c(C)c2c(c3ncccc13)OCO2
InChIInChI=1S/C13H11NO4/c1-7-11(18-8(2)15)9-4-3-5-14-10(9)13-12(7)16-6-17-13/h3-5H,6H2,1-2H3
InChIKeyVEERNPCJQVLMRG-UHFFFAOYSA-N
XLogP2.20
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate?
The IUPAC name of (4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate (CID 177422455) is (4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate.
What is the SMILES notation for (4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate?
The canonical SMILES for (4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate is CC(=O)Oc1c(C)c2c(c3ncccc13)OCO2.
What is the InChIKey of (4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate?
The InChIKey is VEERNPCJQVLMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-7-11(18-8(2)15)9-4-3-5-14-10(9)13-12(7)16-6-17-13/h3-5H,6H2,1-2H3.
What are the key properties of (4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate?
(4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate has a molecular weight of 245.23 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-[1,3]dioxolo[4,5-h]quinolin-5-yl) acetate is sourced from PubChem (CID 177422455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).