1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea

C15H10F3N5O7 — CID 141313622

IUPAC1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea
SMILESCc1ccc(NC(=O)N(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])[N+](=O)[O-])cc1
InChIInChI=1S/C15H10F3N5O7/c1-8-2-4-10(5-3-8)19-14(24)20(23(29)30)13-11(21(25)26)6-9(15(16,17)18)7-12(13)22(27)28/h2-7H,1H3,(H,19,24)
InChIKeyTWKPYVHQPSPEFW-UHFFFAOYSA-N
MW429.27 g/mol
LogP4.06
Rot. Bonds5

About 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea

1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea (PubChem CID 141313622) has the molecular formula C15H10F3N5O7 and a molecular weight of 429.27 g/mol. Its IUPAC name is 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea.

Molecular Properties

Compound Name1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea
PubChem CID141313622
Molecular FormulaC15H10F3N5O7
Molecular Weight429.27 g/mol
Exact Mass429.05
IUPAC Name1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea
SMILESCc1ccc(NC(=O)N(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])[N+](=O)[O-])cc1
InChIInChI=1S/C15H10F3N5O7/c1-8-2-4-10(5-3-8)19-14(24)20(23(29)30)13-11(21(25)26)6-9(15(16,17)18)7-12(13)22(27)28/h2-7H,1H3,(H,19,24)
InChIKeyTWKPYVHQPSPEFW-UHFFFAOYSA-N
XLogP4.06
TPSA161.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea 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 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea?
The IUPAC name of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea (CID 141313622) is 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea.
What is the SMILES notation for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea?
The canonical SMILES for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea is Cc1ccc(NC(=O)N(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])[N+](=O)[O-])cc1.
What is the InChIKey of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea?
The InChIKey is TWKPYVHQPSPEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N5O7/c1-8-2-4-10(5-3-8)19-14(24)20(23(29)30)13-11(21(25)26)6-9(15(16,17)18)7-12(13)22(27)28/h2-7H,1H3,(H,19,24).
What are the key properties of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea?
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea has a molecular weight of 429.27 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-nitrourea is sourced from PubChem (CID 141313622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).