5-(3-bromoprop-1-enyl)-1H-pyrimidin-6-one

C7H7BrN2O — CID 169474979

IUPAC5-(3-bromoprop-1-enyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cncc1C=CCBr
InChIInChI=1S/C7H7BrN2O/c8-3-1-2-6-4-9-5-10-7(6)11/h1-2,4-5H,3H2,(H,9,10,11)
InChIKeyWGLJVUAXBKEHIX-UHFFFAOYSA-N
MW215.05 g/mol
LogP1.18
Rot. Bonds2

About 5-(3-bromoprop-1-enyl)-1H-pyrimidin-6-one

5-(3-bromoprop-1-enyl)-1H-pyrimidin-6-one (PubChem CID 169474979) has the molecular formula C7H7BrN2O and a molecular weight of 215.05 g/mol. Its IUPAC name is 5-(3-bromoprop-1-enyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-bromoprop-1-enyl)-1H-pyrimidin-6-one
PubChem CID169474979
Molecular FormulaC7H7BrN2O
Molecular Weight215.05 g/mol
Exact Mass213.97
IUPAC Name5-(3-bromoprop-1-enyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cncc1C=CCBr
InChIInChI=1S/C7H7BrN2O/c8-3-1-2-6-4-9-5-10-7(6)11/h1-2,4-5H,3H2,(H,9,10,11)
InChIKeyWGLJVUAXBKEHIX-UHFFFAOYSA-N
XLogP1.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromoprop-1-enyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-bromoprop-1-enyl)-1H-pyrimidin-6-one (CID 169474979) is 5-(3-bromoprop-1-enyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-bromoprop-1-enyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-bromoprop-1-enyl)-1H-pyrimidin-6-one is O=c1[nH]cncc1C=CCBr.
What is the InChIKey of 5-(3-bromoprop-1-enyl)-1H-pyrimidin-6-one?
The InChIKey is WGLJVUAXBKEHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O/c8-3-1-2-6-4-9-5-10-7(6)11/h1-2,4-5H,3H2,(H,9,10,11).
What are the key properties of 5-(3-bromoprop-1-enyl)-1H-pyrimidin-6-one?
5-(3-bromoprop-1-enyl)-1H-pyrimidin-6-one has a molecular weight of 215.05 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromoprop-1-enyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 169474979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).