6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile

C13H15N3O2 — CID 57012690

IUPAC6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile
SMILES[H]/N=C(/c1[nH]c(=O)c(C#N)cc1C(=O)CC)C(C)C
InChIInChI=1S/C13H15N3O2/c1-4-10(17)9-5-8(6-14)13(18)16-12(9)11(15)7(2)3/h5,7,15H,4H2,1-3H3,(H,16,18)/b15-11+
InChIKeyOCCUOFAHZFENBC-RVDMUPIBSA-N
MW245.28 g/mol
LogP1.86
Rot. Bonds4

About 6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile

6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile (PubChem CID 57012690) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile
PubChem CID57012690
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile
SMILES[H]/N=C(/c1[nH]c(=O)c(C#N)cc1C(=O)CC)C(C)C
InChIInChI=1S/C13H15N3O2/c1-4-10(17)9-5-8(6-14)13(18)16-12(9)11(15)7(2)3/h5,7,15H,4H2,1-3H3,(H,16,18)/b15-11+
InChIKeyOCCUOFAHZFENBC-RVDMUPIBSA-N
XLogP1.86
TPSA97.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile (CID 57012690) is 6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile is [H]/N=C(/c1[nH]c(=O)c(C#N)cc1C(=O)CC)C(C)C.
What is the InChIKey of 6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile?
The InChIKey is OCCUOFAHZFENBC-RVDMUPIBSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-4-10(17)9-5-8(6-14)13(18)16-12(9)11(15)7(2)3/h5,7,15H,4H2,1-3H3,(H,16,18)/b15-11+.
What are the key properties of 6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile?
6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile has a molecular weight of 245.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropanimidoyl)-2-oxo-5-propanoyl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 57012690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).