2-chloro-5-prop-2-enyl-1H-pyrimidin-6-one

C7H7ClN2O — CID 68574133

IUPAC2-chloro-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1cnc(Cl)[nH]c1=O
InChIInChI=1S/C7H7ClN2O/c1-2-3-5-4-9-7(8)10-6(5)11/h2,4H,1,3H2,(H,9,10,11)
InChIKeyDYXIZAATKADZQV-UHFFFAOYSA-N
MW170.60 g/mol
LogP1.15
Rot. Bonds2

About 2-chloro-5-prop-2-enyl-1H-pyrimidin-6-one

2-chloro-5-prop-2-enyl-1H-pyrimidin-6-one (PubChem CID 68574133) has the molecular formula C7H7ClN2O and a molecular weight of 170.60 g/mol. Its IUPAC name is 2-chloro-5-prop-2-enyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-chloro-5-prop-2-enyl-1H-pyrimidin-6-one
PubChem CID68574133
Molecular FormulaC7H7ClN2O
Molecular Weight170.60 g/mol
Exact Mass170.02
IUPAC Name2-chloro-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1cnc(Cl)[nH]c1=O
InChIInChI=1S/C7H7ClN2O/c1-2-3-5-4-9-7(8)10-6(5)11/h2,4H,1,3H2,(H,9,10,11)
InChIKeyDYXIZAATKADZQV-UHFFFAOYSA-N
XLogP1.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.60
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-chloro-5-prop-2-enyl-1H-pyrimidin-6-one?
The IUPAC name of 2-chloro-5-prop-2-enyl-1H-pyrimidin-6-one (CID 68574133) is 2-chloro-5-prop-2-enyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-chloro-5-prop-2-enyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-chloro-5-prop-2-enyl-1H-pyrimidin-6-one is C=CCc1cnc(Cl)[nH]c1=O.
What is the InChIKey of 2-chloro-5-prop-2-enyl-1H-pyrimidin-6-one?
The InChIKey is DYXIZAATKADZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O/c1-2-3-5-4-9-7(8)10-6(5)11/h2,4H,1,3H2,(H,9,10,11).
What are the key properties of 2-chloro-5-prop-2-enyl-1H-pyrimidin-6-one?
2-chloro-5-prop-2-enyl-1H-pyrimidin-6-one has a molecular weight of 170.60 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-prop-2-enyl-1H-pyrimidin-6-one is sourced from PubChem (CID 68574133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).