2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile

C12H5F3N4O3 — CID 136502035

IUPAC2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(C(F)(F)F)nc(-c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C12H5F3N4O3/c13-12(14,15)9-8(5-16)11(20)18-10(17-9)6-1-3-7(4-2-6)19(21)22/h1-4H,(H,17,18,20)
InChIKeyDSQVBMJYLVDZES-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.24
Rot. Bonds2

About 2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile

2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 136502035) has the molecular formula C12H5F3N4O3 and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
PubChem CID136502035
Molecular FormulaC12H5F3N4O3
Molecular Weight310.19 g/mol
Exact Mass310.03
IUPAC Name2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(C(F)(F)F)nc(-c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C12H5F3N4O3/c13-12(14,15)9-8(5-16)11(20)18-10(17-9)6-1-3-7(4-2-6)19(21)22/h1-4H,(H,17,18,20)
InChIKeyDSQVBMJYLVDZES-UHFFFAOYSA-N
XLogP2.24
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (CID 136502035) is 2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile is N#Cc1c(C(F)(F)F)nc(-c2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is DSQVBMJYLVDZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F3N4O3/c13-12(14,15)9-8(5-16)11(20)18-10(17-9)6-1-3-7(4-2-6)19(21)22/h1-4H,(H,17,18,20).
What are the key properties of 2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 310.19 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-6-oxo-4-(trifluoromethyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 136502035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).