2-methyl-3-pyridin-4-ylprop-2-enenitrile;4-prop-1-enylpyridine;pyridine-4-carbaldehyde

C23H22N4O — CID 160749590

IUPAC2-methyl-3-pyridin-4-ylprop-2-enenitrile;4-prop-1-enylpyridine;pyridine-4-carbaldehyde
SMILESCC(C#N)=Cc1ccncc1.CC=Cc1ccncc1.O=Cc1ccncc1
InChIInChI=1S/C9H8N2.C8H9N.C6H5NO/c1-8(7-10)6-9-2-4-11-5-3-9;1-2-3-8-4-6-9-7-5-8;8-5-6-1-3-7-4-2-6/h2-6H,1H3;2-7H,1H3;1-5H
InChIKeyRWQIKRQTXVKRFC-UHFFFAOYSA-N
MW370.46 g/mol
LogP5.02
Rot. Bonds3

About 2-methyl-3-pyridin-4-ylprop-2-enenitrile;4-prop-1-enylpyridine;pyridine-4-carbaldehyde

2-methyl-3-pyridin-4-ylprop-2-enenitrile;4-prop-1-enylpyridine;pyridine-4-carbaldehyde (PubChem CID 160749590) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-methyl-3-pyridin-4-ylprop-2-enenitrile;4-prop-1-enylpyridine;pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-methyl-3-pyridin-4-ylprop-2-enenitrile;4-prop-1-enylpyridine;pyridine-4-carbaldehyde
PubChem CID160749590
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name2-methyl-3-pyridin-4-ylprop-2-enenitrile;4-prop-1-enylpyridine;pyridine-4-carbaldehyde
SMILESCC(C#N)=Cc1ccncc1.CC=Cc1ccncc1.O=Cc1ccncc1
InChIInChI=1S/C9H8N2.C8H9N.C6H5NO/c1-8(7-10)6-9-2-4-11-5-3-9;1-2-3-8-4-6-9-7-5-8;8-5-6-1-3-7-4-2-6/h2-6H,1H3;2-7H,1H3;1-5H
InChIKeyRWQIKRQTXVKRFC-UHFFFAOYSA-N
XLogP5.02
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-pyridin-4-ylprop-2-enenitrile;4-prop-1-enylpyridine;pyridine-4-carbaldehyde?
The IUPAC name of 2-methyl-3-pyridin-4-ylprop-2-enenitrile;4-prop-1-enylpyridine;pyridine-4-carbaldehyde (CID 160749590) is 2-methyl-3-pyridin-4-ylprop-2-enenitrile;4-prop-1-enylpyridine;pyridine-4-carbaldehyde.
What is the SMILES notation for 2-methyl-3-pyridin-4-ylprop-2-enenitrile;4-prop-1-enylpyridine;pyridine-4-carbaldehyde?
The canonical SMILES for 2-methyl-3-pyridin-4-ylprop-2-enenitrile;4-prop-1-enylpyridine;pyridine-4-carbaldehyde is CC(C#N)=Cc1ccncc1.CC=Cc1ccncc1.O=Cc1ccncc1.
What is the InChIKey of 2-methyl-3-pyridin-4-ylprop-2-enenitrile;4-prop-1-enylpyridine;pyridine-4-carbaldehyde?
The InChIKey is RWQIKRQTXVKRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.C8H9N.C6H5NO/c1-8(7-10)6-9-2-4-11-5-3-9;1-2-3-8-4-6-9-7-5-8;8-5-6-1-3-7-4-2-6/h2-6H,1H3;2-7H,1H3;1-5H.
What are the key properties of 2-methyl-3-pyridin-4-ylprop-2-enenitrile;4-prop-1-enylpyridine;pyridine-4-carbaldehyde?
2-methyl-3-pyridin-4-ylprop-2-enenitrile;4-prop-1-enylpyridine;pyridine-4-carbaldehyde has a molecular weight of 370.46 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-pyridin-4-ylprop-2-enenitrile;4-prop-1-enylpyridine;pyridine-4-carbaldehyde is sourced from PubChem (CID 160749590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).