1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile

C12H13N3O2 — CID 106172155

IUPAC1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCC2=CCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C12H13N3O2/c13-7-10-8-15(12(17)14-11(10)16)6-5-9-3-1-2-4-9/h3,8H,1-2,4-6H2,(H,14,16,17)
InChIKeyXKTVEWIEJVVFJQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.91
Rot. Bonds3

About 1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 106172155) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID106172155
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCC2=CCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C12H13N3O2/c13-7-10-8-15(12(17)14-11(10)16)6-5-9-3-1-2-4-9/h3,8H,1-2,4-6H2,(H,14,16,17)
InChIKeyXKTVEWIEJVVFJQ-UHFFFAOYSA-N
XLogP0.91
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 121209798
1-[2-(cyclohexen-1-yl)ethyl]-2-oxopyridine-3-carbonitrile
CID 82115420
1-[2-(3,5-difluorophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79875575
3-(5-cyano-2,4-dioxopyrimidin-1-yl)propanamide
CID 79874209
1-octyl-2,4-dioxopyrimidine-5-carbonitrile
CID 115565221
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79874869
1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 94171413
1-(3-hydroxy-4-methoxybutyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 106248127
ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate
CID 113225179
1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 112731665
1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 102701728
1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 2823148

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 106172155) is 1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(CCC2=CCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is XKTVEWIEJVVFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-7-10-8-15(12(17)14-11(10)16)6-5-9-3-1-2-4-9/h3,8H,1-2,4-6H2,(H,14,16,17).
What are the key properties of 1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 231.25 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopenten-1-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 106172155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).