6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile

C12H11N3O — CID 45490196

IUPAC6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile
SMILESCC1CCc2[nH]c(=O)c(C#N)c(C#N)c2C1
InChIInChI=1S/C12H11N3O/c1-7-2-3-11-8(4-7)9(5-13)10(6-14)12(16)15-11/h7H,2-4H2,1H3,(H,15,16)
InChIKeyWEVHQPWPTNEESX-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.24
Rot. Bonds

About 6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile

6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile (PubChem CID 45490196) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile.

Molecular Properties

Compound Name6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile
PubChem CID45490196
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile
SMILESCC1CCc2[nH]c(=O)c(C#N)c(C#N)c2C1
InChIInChI=1S/C12H11N3O/c1-7-2-3-11-8(4-7)9(5-13)10(6-14)12(16)15-11/h7H,2-4H2,1H3,(H,15,16)
InChIKeyWEVHQPWPTNEESX-UHFFFAOYSA-N
XLogP1.24
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
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-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile?
The IUPAC name of 6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile (CID 45490196) is 6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile.
What is the SMILES notation for 6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile?
The canonical SMILES for 6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile is CC1CCc2[nH]c(=O)c(C#N)c(C#N)c2C1.
What is the InChIKey of 6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile?
The InChIKey is WEVHQPWPTNEESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-7-2-3-11-8(4-7)9(5-13)10(6-14)12(16)15-11/h7H,2-4H2,1H3,(H,15,16).
What are the key properties of 6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile?
6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile is sourced from PubChem (CID 45490196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).