(2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate

C15H7Cl3N2O6 — CID 55374488

IUPAC(2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESO=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H7Cl3N2O6/c16-7-3-9(17)14(10(18)4-7)26-13(21)6-19-11-2-1-8(20(23)24)5-12(11)25-15(19)22/h1-5H,6H2
InChIKeyJIPRZXOOLRUIAA-UHFFFAOYSA-N
MW417.59 g/mol
LogP4.07
Rot. Bonds4

About (2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate

(2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 55374488) has the molecular formula C15H7Cl3N2O6 and a molecular weight of 417.59 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID55374488
Molecular FormulaC15H7Cl3N2O6
Molecular Weight417.59 g/mol
Exact Mass415.94
IUPAC Name(2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESO=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H7Cl3N2O6/c16-7-3-9(17)14(10(18)4-7)26-13(21)6-19-11-2-1-8(20(23)24)5-12(11)25-15(19)22/h1-5H,6H2
InChIKeyJIPRZXOOLRUIAA-UHFFFAOYSA-N
XLogP4.07
TPSA104.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 60562465
N-[1-(2,4-dichlorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364629
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951798
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-piperidin-1-ylacetamide
CID 9271920
N-[(2-chlorophenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 78795070
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951777
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8640746
N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 78796795
N-[(2-chlorophenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9209788
N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46598838
N-(4-bromophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9400129
[2-(2,5-diethylphenyl)-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55367655

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of (2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate (CID 55374488) is (2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for (2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate is O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is JIPRZXOOLRUIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl3N2O6/c16-7-3-9(17)14(10(18)4-7)26-13(21)6-19-11-2-1-8(20(23)24)5-12(11)25-15(19)22/h1-5H,6H2.
What are the key properties of (2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
(2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 417.59 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 55374488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).