7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile

C12H12N2O2 — CID 11031249

IUPAC7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)c2cc(C#N)c(=O)[nH]c2C1
InChIInChI=1S/C12H12N2O2/c1-12(2)4-9-8(10(15)5-12)3-7(6-13)11(16)14-9/h3H,4-5H2,1-2H3,(H,14,16)
InChIKeyXRYRWQJSUJBOAB-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.40
Rot. Bonds

About 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile

7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile (PubChem CID 11031249) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile
PubChem CID11031249
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)c2cc(C#N)c(=O)[nH]c2C1
InChIInChI=1S/C12H12N2O2/c1-12(2)4-9-8(10(15)5-12)3-7(6-13)11(16)14-9/h3H,4-5H2,1-2H3,(H,14,16)
InChIKeyXRYRWQJSUJBOAB-UHFFFAOYSA-N
XLogP1.40
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile (CID 11031249) is 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile is CC1(C)CC(=O)c2cc(C#N)c(=O)[nH]c2C1.
What is the InChIKey of 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile?
The InChIKey is XRYRWQJSUJBOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-12(2)4-9-8(10(15)5-12)3-7(6-13)11(16)14-9/h3H,4-5H2,1-2H3,(H,14,16).
What are the key properties of 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile?
7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile has a molecular weight of 216.24 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 11031249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).