2-(cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

C15H14F3N3O4 — CID 146000751

IUPAC2-(cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
SMILESO=c1nc(NC2CCCCC2)oc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIInChI=1S/C15H14F3N3O4/c16-15(17,18)8-6-10-12(11(7-8)21(23)24)25-14(20-13(10)22)19-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,19,20,22)
InChIKeyFSZAKQGMZCGDLW-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.86
Rot. Bonds3

About 2-(cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

2-(cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one (PubChem CID 146000751) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-(cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-(cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
PubChem CID146000751
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name2-(cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
SMILESO=c1nc(NC2CCCCC2)oc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIInChI=1S/C15H14F3N3O4/c16-15(17,18)8-6-10-12(11(7-8)21(23)24)25-14(20-13(10)22)19-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,19,20,22)
InChIKeyFSZAKQGMZCGDLW-UHFFFAOYSA-N
XLogP3.86
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.86
H-Bond Donors ≤ 51
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 2-(cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The IUPAC name of 2-(cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one (CID 146000751) is 2-(cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-(cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The canonical SMILES for 2-(cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one is O=c1nc(NC2CCCCC2)oc2c([N+](=O)[O-])cc(C(F)(F)F)cc12.
What is the InChIKey of 2-(cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The InChIKey is FSZAKQGMZCGDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c16-15(17,18)8-6-10-12(11(7-8)21(23)24)25-14(20-13(10)22)19-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,19,20,22).
What are the key properties of 2-(cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
2-(cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one has a molecular weight of 357.29 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one is sourced from PubChem (CID 146000751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).