2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

C17H12F3N3O4 — CID 146000355

IUPAC2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
SMILESCN(Cc1ccccc1)c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2o1
InChIInChI=1S/C17H12F3N3O4/c1-22(9-10-5-3-2-4-6-10)16-21-15(24)12-7-11(17(18,19)20)8-13(23(25)26)14(12)27-16/h2-8H,9H2,1H3
InChIKeyGRTVQZVGNDRESZ-UHFFFAOYSA-N
MW379.29 g/mol
LogP3.75
Rot. Bonds4

About 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one (PubChem CID 146000355) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
PubChem CID146000355
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
SMILESCN(Cc1ccccc1)c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2o1
InChIInChI=1S/C17H12F3N3O4/c1-22(9-10-5-3-2-4-6-10)16-21-15(24)12-7-11(17(18,19)20)8-13(23(25)26)14(12)27-16/h2-8H,9H2,1H3
InChIKeyGRTVQZVGNDRESZ-UHFFFAOYSA-N
XLogP3.75
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
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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Related Compounds

4-Morpholinyl[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone
CID 1324868
2-[4-(Cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)chromen-4-one
CID 141730942
2-(3-Methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999239
2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 137349381
2-(Benzylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999109
2-[4-(Cyclohexylmethyl)-3-methyl-piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999254
2-(4-Benzylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999255
2-[(3,4-Dimethoxyphenyl)methylamino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999256
2-(2,3-Dihydro-1,4-benzodioxin-6-ylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999257
2-[(3,4-Dimethoxyphenyl)methyl-methyl-amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999271
2-[(3-Fluorophenyl)methylamino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 145999925
2-(Cyclohexylmethylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
CID 146000155

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The IUPAC name of 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one (CID 146000355) is 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The canonical SMILES for 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one is CN(Cc1ccccc1)c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2o1.
What is the InChIKey of 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The InChIKey is GRTVQZVGNDRESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c1-22(9-10-5-3-2-4-6-10)16-21-15(24)12-7-11(17(18,19)20)8-13(23(25)26)14(12)27-16/h2-8H,9H2,1H3.
What are the key properties of 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one has a molecular weight of 379.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one is sourced from PubChem (CID 146000355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).