4-oxo-3-propan-2-yloxy-1H-pyridine-2-carbonitrile

C9H10N2O2 — CID 175987625

IUPAC4-oxo-3-propan-2-yloxy-1H-pyridine-2-carbonitrile
SMILESCC(C)Oc1c(C#N)[nH]ccc1=O
InChIInChI=1S/C9H10N2O2/c1-6(2)13-9-7(5-10)11-4-3-8(9)12/h3-4,6H,1-2H3,(H,11,12)
InChIKeyXYUQAXZHBUTGEP-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.03
Rot. Bonds2

About 4-oxo-3-propan-2-yloxy-1H-pyridine-2-carbonitrile

4-oxo-3-propan-2-yloxy-1H-pyridine-2-carbonitrile (PubChem CID 175987625) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-oxo-3-propan-2-yloxy-1H-pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-oxo-3-propan-2-yloxy-1H-pyridine-2-carbonitrile
PubChem CID175987625
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name4-oxo-3-propan-2-yloxy-1H-pyridine-2-carbonitrile
SMILESCC(C)Oc1c(C#N)[nH]ccc1=O
InChIInChI=1S/C9H10N2O2/c1-6(2)13-9-7(5-10)11-4-3-8(9)12/h3-4,6H,1-2H3,(H,11,12)
InChIKeyXYUQAXZHBUTGEP-UHFFFAOYSA-N
XLogP1.03
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-propan-2-yloxy-1H-pyridine-2-carbonitrile?
The IUPAC name of 4-oxo-3-propan-2-yloxy-1H-pyridine-2-carbonitrile (CID 175987625) is 4-oxo-3-propan-2-yloxy-1H-pyridine-2-carbonitrile.
What is the SMILES notation for 4-oxo-3-propan-2-yloxy-1H-pyridine-2-carbonitrile?
The canonical SMILES for 4-oxo-3-propan-2-yloxy-1H-pyridine-2-carbonitrile is CC(C)Oc1c(C#N)[nH]ccc1=O.
What is the InChIKey of 4-oxo-3-propan-2-yloxy-1H-pyridine-2-carbonitrile?
The InChIKey is XYUQAXZHBUTGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-6(2)13-9-7(5-10)11-4-3-8(9)12/h3-4,6H,1-2H3,(H,11,12).
What are the key properties of 4-oxo-3-propan-2-yloxy-1H-pyridine-2-carbonitrile?
4-oxo-3-propan-2-yloxy-1H-pyridine-2-carbonitrile has a molecular weight of 178.19 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-propan-2-yloxy-1H-pyridine-2-carbonitrile is sourced from PubChem (CID 175987625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).