ethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile

C14H13N3O — CID 22605028

IUPACethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile
SMILESC=C.Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIInChI=1S/C12H9N3O.C2H4/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2/h2-6H,1H3,(H,15,16);1-2H2
InChIKeyXMDVNXMJEZHESS-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.42
Rot. Bonds1

About ethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile

ethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile (PubChem CID 22605028) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is ethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Nameethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile
PubChem CID22605028
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Nameethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile
SMILESC=C.Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIInChI=1S/C12H9N3O.C2H4/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2/h2-6H,1H3,(H,15,16);1-2H2
InChIKeyXMDVNXMJEZHESS-UHFFFAOYSA-N
XLogP2.42
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile?
The IUPAC name of ethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile (CID 22605028) is ethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for ethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile?
The canonical SMILES for ethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile is C=C.Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1.
What is the InChIKey of ethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile?
The InChIKey is XMDVNXMJEZHESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O.C2H4/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2/h2-6H,1H3,(H,15,16);1-2H2.
What are the key properties of ethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile?
ethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile has a molecular weight of 239.28 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 22605028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).