7,7-dimethyl-4-oxo-1H-cyclohepta[b]pyridine-3-carbonitrile

C13H12N2O — CID 142249007

IUPAC7,7-dimethyl-4-oxo-1H-cyclohepta[b]pyridine-3-carbonitrile
SMILESCC1(C)C=Cc2[nH]cc(C#N)c(=O)c2C=C1
InChIInChI=1S/C13H12N2O/c1-13(2)5-3-10-11(4-6-13)15-8-9(7-14)12(10)16/h3-6,8H,1-2H3,(H,15,16)
InChIKeyZLIFFIXHTSMJBE-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.31
Rot. Bonds

About 7,7-dimethyl-4-oxo-1H-cyclohepta[b]pyridine-3-carbonitrile

7,7-dimethyl-4-oxo-1H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 142249007) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 7,7-dimethyl-4-oxo-1H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-4-oxo-1H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID142249007
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name7,7-dimethyl-4-oxo-1H-cyclohepta[b]pyridine-3-carbonitrile
SMILESCC1(C)C=Cc2[nH]cc(C#N)c(=O)c2C=C1
InChIInChI=1S/C13H12N2O/c1-13(2)5-3-10-11(4-6-13)15-8-9(7-14)12(10)16/h3-6,8H,1-2H3,(H,15,16)
InChIKeyZLIFFIXHTSMJBE-UHFFFAOYSA-N
XLogP2.31
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-oxo-1H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-4-oxo-1H-cyclohepta[b]pyridine-3-carbonitrile (CID 142249007) is 7,7-dimethyl-4-oxo-1H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-4-oxo-1H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-4-oxo-1H-cyclohepta[b]pyridine-3-carbonitrile is CC1(C)C=Cc2[nH]cc(C#N)c(=O)c2C=C1.
What is the InChIKey of 7,7-dimethyl-4-oxo-1H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is ZLIFFIXHTSMJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-13(2)5-3-10-11(4-6-13)15-8-9(7-14)12(10)16/h3-6,8H,1-2H3,(H,15,16).
What are the key properties of 7,7-dimethyl-4-oxo-1H-cyclohepta[b]pyridine-3-carbonitrile?
7,7-dimethyl-4-oxo-1H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 212.25 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-oxo-1H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 142249007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).