4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C16H12F3N3O5S — CID 4614918

IUPAC4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccccc2[N+](=O)[O-])C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C16H12F3N3O5S/c17-16(18,19)15(25)11(13(23)10-6-3-7-28-10)12(20-14(24)21-15)8-4-1-2-5-9(8)22(26)27/h1-7,11-12,25H,(H2,20,21,24)
InChIKeyXHWWAARUXDSGHW-UHFFFAOYSA-N
MW415.35 g/mol
LogP2.76
Rot. Bonds4

About 4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 4614918) has the molecular formula C16H12F3N3O5S and a molecular weight of 415.35 g/mol. Its IUPAC name is 4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID4614918
Molecular FormulaC16H12F3N3O5S
Molecular Weight415.35 g/mol
Exact Mass415.04
IUPAC Name4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccccc2[N+](=O)[O-])C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C16H12F3N3O5S/c17-16(18,19)15(25)11(13(23)10-6-3-7-28-10)12(20-14(24)21-15)8-4-1-2-5-9(8)22(26)27/h1-7,11-12,25H,(H2,20,21,24)
InChIKeyXHWWAARUXDSGHW-UHFFFAOYSA-N
XLogP2.76
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 4614918) is 4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2ccccc2[N+](=O)[O-])C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is XHWWAARUXDSGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O5S/c17-16(18,19)15(25)11(13(23)10-6-3-7-28-10)12(20-14(24)21-15)8-4-1-2-5-9(8)22(26)27/h1-7,11-12,25H,(H2,20,21,24).
What are the key properties of 4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 415.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 4614918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).