5-prop-2-enylpyrimidine-2-carboxylic acid

C8H8N2O2 — CID 70451792

IUPAC5-prop-2-enylpyrimidine-2-carboxylic acid
SMILESC=CCc1cnc(C(=O)O)nc1
InChIInChI=1S/C8H8N2O2/c1-2-3-6-4-9-7(8(11)12)10-5-6/h2,4-5H,1,3H2,(H,11,12)
InChIKeyVDOKWIVHROQTGH-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.90
Rot. Bonds3

About 5-prop-2-enylpyrimidine-2-carboxylic acid

5-prop-2-enylpyrimidine-2-carboxylic acid (PubChem CID 70451792) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 5-prop-2-enylpyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-prop-2-enylpyrimidine-2-carboxylic acid
PubChem CID70451792
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name5-prop-2-enylpyrimidine-2-carboxylic acid
SMILESC=CCc1cnc(C(=O)O)nc1
InChIInChI=1S/C8H8N2O2/c1-2-3-6-4-9-7(8(11)12)10-5-6/h2,4-5H,1,3H2,(H,11,12)
InChIKeyVDOKWIVHROQTGH-UHFFFAOYSA-N
XLogP0.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.90
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 5-prop-2-enylpyrimidine-2-carboxylic acid?
The IUPAC name of 5-prop-2-enylpyrimidine-2-carboxylic acid (CID 70451792) is 5-prop-2-enylpyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-prop-2-enylpyrimidine-2-carboxylic acid?
The canonical SMILES for 5-prop-2-enylpyrimidine-2-carboxylic acid is C=CCc1cnc(C(=O)O)nc1.
What is the InChIKey of 5-prop-2-enylpyrimidine-2-carboxylic acid?
The InChIKey is VDOKWIVHROQTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-2-3-6-4-9-7(8(11)12)10-5-6/h2,4-5H,1,3H2,(H,11,12).
What are the key properties of 5-prop-2-enylpyrimidine-2-carboxylic acid?
5-prop-2-enylpyrimidine-2-carboxylic acid has a molecular weight of 164.16 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enylpyrimidine-2-carboxylic acid is sourced from PubChem (CID 70451792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).