2-prop-2-enoxypyrimidine-4-carbonitrile

C8H7N3O — CID 107545771

IUPAC2-prop-2-enoxypyrimidine-4-carbonitrile
SMILESC=CCOc1nccc(C#N)n1
InChIInChI=1S/C8H7N3O/c1-2-5-12-8-10-4-3-7(6-9)11-8/h2-4H,1,5H2
InChIKeyGJEPZZRFDBYQKG-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.91
Rot. Bonds3

About 2-prop-2-enoxypyrimidine-4-carbonitrile

2-prop-2-enoxypyrimidine-4-carbonitrile (PubChem CID 107545771) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-prop-2-enoxypyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-prop-2-enoxypyrimidine-4-carbonitrile
PubChem CID107545771
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name2-prop-2-enoxypyrimidine-4-carbonitrile
SMILESC=CCOc1nccc(C#N)n1
InChIInChI=1S/C8H7N3O/c1-2-5-12-8-10-4-3-7(6-9)11-8/h2-4H,1,5H2
InChIKeyGJEPZZRFDBYQKG-UHFFFAOYSA-N
XLogP0.91
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-prop-2-enoxypyrimidine-4-carbonitrile?
The IUPAC name of 2-prop-2-enoxypyrimidine-4-carbonitrile (CID 107545771) is 2-prop-2-enoxypyrimidine-4-carbonitrile.
What is the SMILES notation for 2-prop-2-enoxypyrimidine-4-carbonitrile?
The canonical SMILES for 2-prop-2-enoxypyrimidine-4-carbonitrile is C=CCOc1nccc(C#N)n1.
What is the InChIKey of 2-prop-2-enoxypyrimidine-4-carbonitrile?
The InChIKey is GJEPZZRFDBYQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c1-2-5-12-8-10-4-3-7(6-9)11-8/h2-4H,1,5H2.
What are the key properties of 2-prop-2-enoxypyrimidine-4-carbonitrile?
2-prop-2-enoxypyrimidine-4-carbonitrile has a molecular weight of 161.16 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoxypyrimidine-4-carbonitrile is sourced from PubChem (CID 107545771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).