2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)cyclopentane-1-carbonitrile

C12H15N3O2 — CID 12586362

IUPAC2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)cyclopentane-1-carbonitrile
SMILESCn1cc(C2CCCC2C#N)c(=O)n(C)c1=O
InChIInChI=1S/C12H15N3O2/c1-14-7-10(11(16)15(2)12(14)17)9-5-3-4-8(9)6-13/h7-9H,3-5H2,1-2H3
InChIKeyMULIKEWQEWFAOI-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.49
Rot. Bonds1

About 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)cyclopentane-1-carbonitrile

2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)cyclopentane-1-carbonitrile (PubChem CID 12586362) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)cyclopentane-1-carbonitrile
PubChem CID12586362
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)cyclopentane-1-carbonitrile
SMILESCn1cc(C2CCCC2C#N)c(=O)n(C)c1=O
InChIInChI=1S/C12H15N3O2/c1-14-7-10(11(16)15(2)12(14)17)9-5-3-4-8(9)6-13/h7-9H,3-5H2,1-2H3
InChIKeyMULIKEWQEWFAOI-UHFFFAOYSA-N
XLogP0.49
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)cyclopentane-1-carbonitrile?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)cyclopentane-1-carbonitrile (CID 12586362) is 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)cyclopentane-1-carbonitrile is Cn1cc(C2CCCC2C#N)c(=O)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)cyclopentane-1-carbonitrile?
The InChIKey is MULIKEWQEWFAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-14-7-10(11(16)15(2)12(14)17)9-5-3-4-8(9)6-13/h7-9H,3-5H2,1-2H3.
What are the key properties of 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)cyclopentane-1-carbonitrile?
2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)cyclopentane-1-carbonitrile has a molecular weight of 233.27 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 12586362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).