6-oxo-2-(trichloromethyl)-1H-pyrimidine-5-carbonitrile

C6H2Cl3N3O — CID 165467152

IUPAC6-oxo-2-(trichloromethyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(C(Cl)(Cl)Cl)[nH]c1=O
InChIInChI=1S/C6H2Cl3N3O/c7-6(8,9)5-11-2-3(1-10)4(13)12-5/h2H,(H,11,12,13)
InChIKeyPOPKNBNSRDIXCE-UHFFFAOYSA-N
MW238.46 g/mol
LogP1.47
Rot. Bonds

About 6-oxo-2-(trichloromethyl)-1H-pyrimidine-5-carbonitrile

6-oxo-2-(trichloromethyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 165467152) has the molecular formula C6H2Cl3N3O and a molecular weight of 238.46 g/mol. Its IUPAC name is 6-oxo-2-(trichloromethyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-2-(trichloromethyl)-1H-pyrimidine-5-carbonitrile
PubChem CID165467152
Molecular FormulaC6H2Cl3N3O
Molecular Weight238.46 g/mol
Exact Mass236.93
IUPAC Name6-oxo-2-(trichloromethyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(C(Cl)(Cl)Cl)[nH]c1=O
InChIInChI=1S/C6H2Cl3N3O/c7-6(8,9)5-11-2-3(1-10)4(13)12-5/h2H,(H,11,12,13)
InChIKeyPOPKNBNSRDIXCE-UHFFFAOYSA-N
XLogP1.47
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.46
LogP ≤ 51.47
H-Bond Donors ≤ 51
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 6-oxo-2-(trichloromethyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-2-(trichloromethyl)-1H-pyrimidine-5-carbonitrile (CID 165467152) is 6-oxo-2-(trichloromethyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-2-(trichloromethyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-2-(trichloromethyl)-1H-pyrimidine-5-carbonitrile is N#Cc1cnc(C(Cl)(Cl)Cl)[nH]c1=O.
What is the InChIKey of 6-oxo-2-(trichloromethyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is POPKNBNSRDIXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl3N3O/c7-6(8,9)5-11-2-3(1-10)4(13)12-5/h2H,(H,11,12,13).
What are the key properties of 6-oxo-2-(trichloromethyl)-1H-pyrimidine-5-carbonitrile?
6-oxo-2-(trichloromethyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 238.46 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(trichloromethyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 165467152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).