3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonitrile

C9H9N3O2 — CID 2763650

IUPAC3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonitrile
SMILESC=CCn1cc(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C9H9N3O2/c1-3-4-12-6-7(5-10)8(13)11(2)9(12)14/h3,6H,1,4H2,2H3
InChIKeyVRNHCODZJUFHPG-UHFFFAOYSA-N
MW191.19 g/mol
LogP-0.40
Rot. Bonds2

About 3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonitrile

3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonitrile (PubChem CID 2763650) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonitrile
PubChem CID2763650
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonitrile
SMILESC=CCn1cc(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C9H9N3O2/c1-3-4-12-6-7(5-10)8(13)11(2)9(12)14/h3,6H,1,4H2,2H3
InChIKeyVRNHCODZJUFHPG-UHFFFAOYSA-N
XLogP-0.40
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonitrile?
The IUPAC name of 3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonitrile (CID 2763650) is 3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonitrile.
What is the SMILES notation for 3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonitrile?
The canonical SMILES for 3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonitrile is C=CCn1cc(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonitrile?
The InChIKey is VRNHCODZJUFHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-3-4-12-6-7(5-10)8(13)11(2)9(12)14/h3,6H,1,4H2,2H3.
What are the key properties of 3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonitrile?
3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonitrile has a molecular weight of 191.19 g/mol, XLogP of -0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2763650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).