3-[3-(2-cyanoethyl)-2,4-dioxopyrimidin-1-yl]propanenitrile

C10H10N4O2 — CID 23005463

IUPAC3-[3-(2-cyanoethyl)-2,4-dioxopyrimidin-1-yl]propanenitrile
SMILESN#CCCn1ccc(=O)n(CCC#N)c1=O
InChIInChI=1S/C10H10N4O2/c11-4-1-6-13-8-3-9(15)14(10(13)16)7-2-5-12/h3,8H,1-2,6-7H2
InChIKeyRMFZKFUNVUKNHG-UHFFFAOYSA-N
MW218.22 g/mol
LogP-0.16
Rot. Bonds4

About 3-[3-(2-cyanoethyl)-2,4-dioxopyrimidin-1-yl]propanenitrile

3-[3-(2-cyanoethyl)-2,4-dioxopyrimidin-1-yl]propanenitrile (PubChem CID 23005463) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 3-[3-(2-cyanoethyl)-2,4-dioxopyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-cyanoethyl)-2,4-dioxopyrimidin-1-yl]propanenitrile
PubChem CID23005463
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name3-[3-(2-cyanoethyl)-2,4-dioxopyrimidin-1-yl]propanenitrile
SMILESN#CCCn1ccc(=O)n(CCC#N)c1=O
InChIInChI=1S/C10H10N4O2/c11-4-1-6-13-8-3-9(15)14(10(13)16)7-2-5-12/h3,8H,1-2,6-7H2
InChIKeyRMFZKFUNVUKNHG-UHFFFAOYSA-N
XLogP-0.16
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cyanoethyl)-2,4-dioxopyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[3-(2-cyanoethyl)-2,4-dioxopyrimidin-1-yl]propanenitrile (CID 23005463) is 3-[3-(2-cyanoethyl)-2,4-dioxopyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(2-cyanoethyl)-2,4-dioxopyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(2-cyanoethyl)-2,4-dioxopyrimidin-1-yl]propanenitrile is N#CCCn1ccc(=O)n(CCC#N)c1=O.
What is the InChIKey of 3-[3-(2-cyanoethyl)-2,4-dioxopyrimidin-1-yl]propanenitrile?
The InChIKey is RMFZKFUNVUKNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c11-4-1-6-13-8-3-9(15)14(10(13)16)7-2-5-12/h3,8H,1-2,6-7H2.
What are the key properties of 3-[3-(2-cyanoethyl)-2,4-dioxopyrimidin-1-yl]propanenitrile?
3-[3-(2-cyanoethyl)-2,4-dioxopyrimidin-1-yl]propanenitrile has a molecular weight of 218.22 g/mol, XLogP of -0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyanoethyl)-2,4-dioxopyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 23005463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).