5-[(E)-but-1-enyl]-6-chloro-1H-pyrimidine-2,4-dione

C8H9ClN2O2 — CID 23648525

IUPAC5-[(E)-but-1-enyl]-6-chloro-1H-pyrimidine-2,4-dione
SMILESCC/C=C/c1c(Cl)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H9ClN2O2/c1-2-3-4-5-6(9)10-8(13)11-7(5)12/h3-4H,2H2,1H3,(H2,10,11,12,13)/b4-3+
InChIKeyKZMSONOYUPDLCQ-ONEGZZNKSA-N
MW200.62 g/mol
LogP1.14
Rot. Bonds2

About 5-[(E)-but-1-enyl]-6-chloro-1H-pyrimidine-2,4-dione

5-[(E)-but-1-enyl]-6-chloro-1H-pyrimidine-2,4-dione (PubChem CID 23648525) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.62 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-6-chloro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-6-chloro-1H-pyrimidine-2,4-dione
PubChem CID23648525
Molecular FormulaC8H9ClN2O2
Molecular Weight200.62 g/mol
Exact Mass200.04
IUPAC Name5-[(E)-but-1-enyl]-6-chloro-1H-pyrimidine-2,4-dione
SMILESCC/C=C/c1c(Cl)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H9ClN2O2/c1-2-3-4-5-6(9)10-8(13)11-7(5)12/h3-4H,2H2,1H3,(H2,10,11,12,13)/b4-3+
InChIKeyKZMSONOYUPDLCQ-ONEGZZNKSA-N
XLogP1.14
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-6-chloro-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-but-1-enyl]-6-chloro-1H-pyrimidine-2,4-dione (CID 23648525) is 5-[(E)-but-1-enyl]-6-chloro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-but-1-enyl]-6-chloro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-but-1-enyl]-6-chloro-1H-pyrimidine-2,4-dione is CC/C=C/c1c(Cl)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[(E)-but-1-enyl]-6-chloro-1H-pyrimidine-2,4-dione?
The InChIKey is KZMSONOYUPDLCQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c1-2-3-4-5-6(9)10-8(13)11-7(5)12/h3-4H,2H2,1H3,(H2,10,11,12,13)/b4-3+.
What are the key properties of 5-[(E)-but-1-enyl]-6-chloro-1H-pyrimidine-2,4-dione?
5-[(E)-but-1-enyl]-6-chloro-1H-pyrimidine-2,4-dione has a molecular weight of 200.62 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-6-chloro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 23648525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).