benzonitrile;5-fluoro-1H-pyrimidine-2,4-dione

C11H8FN3O2 — CID 139175730

IUPACbenzonitrile;5-fluoro-1H-pyrimidine-2,4-dione
SMILESN#Cc1ccccc1.O=c1[nH]cc(F)c(=O)[nH]1
InChIInChI=1S/C7H5N.C4H3FN2O2/c8-6-7-4-2-1-3-5-7;5-2-1-6-4(9)7-3(2)8/h1-5H;1H,(H2,6,7,8,9)
InChIKeyKKRITPHOUUPBGJ-UHFFFAOYSA-N
MW233.20 g/mol
LogP0.76
Rot. Bonds

About benzonitrile;5-fluoro-1H-pyrimidine-2,4-dione

benzonitrile;5-fluoro-1H-pyrimidine-2,4-dione (PubChem CID 139175730) has the molecular formula C11H8FN3O2 and a molecular weight of 233.20 g/mol. Its IUPAC name is benzonitrile;5-fluoro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Namebenzonitrile;5-fluoro-1H-pyrimidine-2,4-dione
PubChem CID139175730
Molecular FormulaC11H8FN3O2
Molecular Weight233.20 g/mol
Exact Mass233.06
IUPAC Namebenzonitrile;5-fluoro-1H-pyrimidine-2,4-dione
SMILESN#Cc1ccccc1.O=c1[nH]cc(F)c(=O)[nH]1
InChIInChI=1S/C7H5N.C4H3FN2O2/c8-6-7-4-2-1-3-5-7;5-2-1-6-4(9)7-3(2)8/h1-5H;1H,(H2,6,7,8,9)
InChIKeyKKRITPHOUUPBGJ-UHFFFAOYSA-N
XLogP0.76
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzonitrile;5-fluoro-1H-pyrimidine-2,4-dione?
The IUPAC name of benzonitrile;5-fluoro-1H-pyrimidine-2,4-dione (CID 139175730) is benzonitrile;5-fluoro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for benzonitrile;5-fluoro-1H-pyrimidine-2,4-dione?
The canonical SMILES for benzonitrile;5-fluoro-1H-pyrimidine-2,4-dione is N#Cc1ccccc1.O=c1[nH]cc(F)c(=O)[nH]1.
What is the InChIKey of benzonitrile;5-fluoro-1H-pyrimidine-2,4-dione?
The InChIKey is KKRITPHOUUPBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N.C4H3FN2O2/c8-6-7-4-2-1-3-5-7;5-2-1-6-4(9)7-3(2)8/h1-5H;1H,(H2,6,7,8,9).
What are the key properties of benzonitrile;5-fluoro-1H-pyrimidine-2,4-dione?
benzonitrile;5-fluoro-1H-pyrimidine-2,4-dione has a molecular weight of 233.20 g/mol, XLogP of 0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;5-fluoro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 139175730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).