6-(2-oxobutyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one

C12H16N2O2 — CID 163724005

IUPAC6-(2-oxobutyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one
SMILESCCC(=O)CC1CCc2n[nH]c(=O)cc2C1
InChIInChI=1S/C12H16N2O2/c1-2-10(15)6-8-3-4-11-9(5-8)7-12(16)14-13-11/h7-8H,2-6H2,1H3,(H,14,16)
InChIKeyKUASDCAJBUCXKS-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.24
Rot. Bonds3

About 6-(2-oxobutyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one

6-(2-oxobutyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one (PubChem CID 163724005) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-(2-oxobutyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one.

Molecular Properties

Compound Name6-(2-oxobutyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one
PubChem CID163724005
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name6-(2-oxobutyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one
SMILESCCC(=O)CC1CCc2n[nH]c(=O)cc2C1
InChIInChI=1S/C12H16N2O2/c1-2-10(15)6-8-3-4-11-9(5-8)7-12(16)14-13-11/h7-8H,2-6H2,1H3,(H,14,16)
InChIKeyKUASDCAJBUCXKS-UHFFFAOYSA-N
XLogP1.24
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-oxobutyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
The IUPAC name of 6-(2-oxobutyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one (CID 163724005) is 6-(2-oxobutyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one.
What is the SMILES notation for 6-(2-oxobutyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
The canonical SMILES for 6-(2-oxobutyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one is CCC(=O)CC1CCc2n[nH]c(=O)cc2C1.
What is the InChIKey of 6-(2-oxobutyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
The InChIKey is KUASDCAJBUCXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-10(15)6-8-3-4-11-9(5-8)7-12(16)14-13-11/h7-8H,2-6H2,1H3,(H,14,16).
What are the key properties of 6-(2-oxobutyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
6-(2-oxobutyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-oxobutyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one is sourced from PubChem (CID 163724005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).