cinnolin-5-yl formate

C9H6N2O2 — CID 142696685

IUPACcinnolin-5-yl formate
SMILESO=COc1cccc2nnccc12
InChIInChI=1S/C9H6N2O2/c12-6-13-9-3-1-2-8-7(9)4-5-10-11-8/h1-6H
InChIKeyYSZVHNKSJSZOEX-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.16
Rot. Bonds2

About cinnolin-5-yl formate

cinnolin-5-yl formate (PubChem CID 142696685) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is cinnolin-5-yl formate.

Molecular Properties

Compound Namecinnolin-5-yl formate
PubChem CID142696685
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Namecinnolin-5-yl formate
SMILESO=COc1cccc2nnccc12
InChIInChI=1S/C9H6N2O2/c12-6-13-9-3-1-2-8-7(9)4-5-10-11-8/h1-6H
InChIKeyYSZVHNKSJSZOEX-UHFFFAOYSA-N
XLogP1.16
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cinnolin-5-yl formate?
The IUPAC name of cinnolin-5-yl formate (CID 142696685) is cinnolin-5-yl formate.
What is the SMILES notation for cinnolin-5-yl formate?
The canonical SMILES for cinnolin-5-yl formate is O=COc1cccc2nnccc12.
What is the InChIKey of cinnolin-5-yl formate?
The InChIKey is YSZVHNKSJSZOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-6-13-9-3-1-2-8-7(9)4-5-10-11-8/h1-6H.
What are the key properties of cinnolin-5-yl formate?
cinnolin-5-yl formate has a molecular weight of 174.16 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cinnolin-5-yl formate is sourced from PubChem (CID 142696685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).