3-ethynyl-1H-cinnolin-4-one

C10H6N2O — CID 12908788

IUPAC3-ethynyl-1H-cinnolin-4-one
SMILESC#Cc1n[nH]c2ccccc2c1=O
InChIInChI=1S/C10H6N2O/c1-2-8-10(13)7-5-3-4-6-9(7)12-11-8/h1,3-6H,(H,12,13)
InChIKeySVFJXLNJERFGGP-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.90
Rot. Bonds

About 3-ethynyl-1H-cinnolin-4-one

3-ethynyl-1H-cinnolin-4-one (PubChem CID 12908788) has the molecular formula C10H6N2O and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-ethynyl-1H-cinnolin-4-one.

Molecular Properties

Compound Name3-ethynyl-1H-cinnolin-4-one
PubChem CID12908788
Molecular FormulaC10H6N2O
Molecular Weight170.17 g/mol
Exact Mass170.05
IUPAC Name3-ethynyl-1H-cinnolin-4-one
SMILESC#Cc1n[nH]c2ccccc2c1=O
InChIInChI=1S/C10H6N2O/c1-2-8-10(13)7-5-3-4-6-9(7)12-11-8/h1,3-6H,(H,12,13)
InChIKeySVFJXLNJERFGGP-UHFFFAOYSA-N
XLogP0.90
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1H-cinnolin-4-one?
The IUPAC name of 3-ethynyl-1H-cinnolin-4-one (CID 12908788) is 3-ethynyl-1H-cinnolin-4-one.
What is the SMILES notation for 3-ethynyl-1H-cinnolin-4-one?
The canonical SMILES for 3-ethynyl-1H-cinnolin-4-one is C#Cc1n[nH]c2ccccc2c1=O.
What is the InChIKey of 3-ethynyl-1H-cinnolin-4-one?
The InChIKey is SVFJXLNJERFGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O/c1-2-8-10(13)7-5-3-4-6-9(7)12-11-8/h1,3-6H,(H,12,13).
What are the key properties of 3-ethynyl-1H-cinnolin-4-one?
3-ethynyl-1H-cinnolin-4-one has a molecular weight of 170.17 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1H-cinnolin-4-one is sourced from PubChem (CID 12908788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).