1-cinnolin-4-ylethanone

C10H8N2O — CID 15269380

IUPAC1-cinnolin-4-ylethanone
SMILESCC(=O)c1cnnc2ccccc12
InChIInChI=1S/C10H8N2O/c1-7(13)9-6-11-12-10-5-3-2-4-8(9)10/h2-6H,1H3
InChIKeyAVJSHPOYPIOVSF-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.83
Rot. Bonds1

About 1-cinnolin-4-ylethanone

1-cinnolin-4-ylethanone (PubChem CID 15269380) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 1-cinnolin-4-ylethanone.

Molecular Properties

Compound Name1-cinnolin-4-ylethanone
PubChem CID15269380
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name1-cinnolin-4-ylethanone
SMILESCC(=O)c1cnnc2ccccc12
InChIInChI=1S/C10H8N2O/c1-7(13)9-6-11-12-10-5-3-2-4-8(9)10/h2-6H,1H3
InChIKeyAVJSHPOYPIOVSF-UHFFFAOYSA-N
XLogP1.83
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cinnolin-4-ylethanone?
The IUPAC name of 1-cinnolin-4-ylethanone (CID 15269380) is 1-cinnolin-4-ylethanone.
What is the SMILES notation for 1-cinnolin-4-ylethanone?
The canonical SMILES for 1-cinnolin-4-ylethanone is CC(=O)c1cnnc2ccccc12.
What is the InChIKey of 1-cinnolin-4-ylethanone?
The InChIKey is AVJSHPOYPIOVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c1-7(13)9-6-11-12-10-5-3-2-4-8(9)10/h2-6H,1H3.
What are the key properties of 1-cinnolin-4-ylethanone?
1-cinnolin-4-ylethanone has a molecular weight of 172.19 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cinnolin-4-ylethanone is sourced from PubChem (CID 15269380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).