5-(3-chloroprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one

C7H7ClN2O2 — CID 169477014

IUPAC5-(3-chloroprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(O)c1C=CCCl
InChIInChI=1S/C7H7ClN2O2/c8-3-1-2-5-6(11)9-4-10-7(5)12/h1-2,4H,3H2,(H2,9,10,11,12)
InChIKeyDLHPDHRBMYARNI-UHFFFAOYSA-N
MW186.60 g/mol
LogP0.73
Rot. Bonds2

About 5-(3-chloroprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one

5-(3-chloroprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 169477014) has the molecular formula C7H7ClN2O2 and a molecular weight of 186.60 g/mol. Its IUPAC name is 5-(3-chloroprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-chloroprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID169477014
Molecular FormulaC7H7ClN2O2
Molecular Weight186.60 g/mol
Exact Mass186.02
IUPAC Name5-(3-chloroprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(O)c1C=CCCl
InChIInChI=1S/C7H7ClN2O2/c8-3-1-2-5-6(11)9-4-10-7(5)12/h1-2,4H,3H2,(H2,9,10,11,12)
InChIKeyDLHPDHRBMYARNI-UHFFFAOYSA-N
XLogP0.73
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.60
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-chloroprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one (CID 169477014) is 5-(3-chloroprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-chloroprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-chloroprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one is O=c1[nH]cnc(O)c1C=CCCl.
What is the InChIKey of 5-(3-chloroprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is DLHPDHRBMYARNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2/c8-3-1-2-5-6(11)9-4-10-7(5)12/h1-2,4H,3H2,(H2,9,10,11,12).
What are the key properties of 5-(3-chloroprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one?
5-(3-chloroprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 186.60 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroprop-1-enyl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 169477014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).