6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile

C10H12N2O — CID 12508534

IUPAC6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCC(C)Cc1ccc(C#N)c(=O)[nH]1
InChIInChI=1S/C10H12N2O/c1-7(2)5-9-4-3-8(6-11)10(13)12-9/h3-4,7H,5H2,1-2H3,(H,12,13)
InChIKeyXFALEPMMKPRCIU-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.45
Rot. Bonds2

About 6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile

6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 12508534) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID12508534
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCC(C)Cc1ccc(C#N)c(=O)[nH]1
InChIInChI=1S/C10H12N2O/c1-7(2)5-9-4-3-8(6-11)10(13)12-9/h3-4,7H,5H2,1-2H3,(H,12,13)
InChIKeyXFALEPMMKPRCIU-UHFFFAOYSA-N
XLogP1.45
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile (CID 12508534) is 6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile is CC(C)Cc1ccc(C#N)c(=O)[nH]1.
What is the InChIKey of 6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is XFALEPMMKPRCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-7(2)5-9-4-3-8(6-11)10(13)12-9/h3-4,7H,5H2,1-2H3,(H,12,13).
What are the key properties of 6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile?
6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 12508534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).