tert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate

C12H12Cl3NO4 — CID 22097018

IUPACtert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate
SMILESCC(C)(C)OC(=O)C(c1cc(Cl)cc(Cl)c1Cl)[N+](=O)[O-]
InChIInChI=1S/C12H12Cl3NO4/c1-12(2,3)20-11(17)10(16(18)19)7-4-6(13)5-8(14)9(7)15/h4-5,10H,1-3H3
InChIKeyFQEXIEIHPIGCAS-UHFFFAOYSA-N
MW340.59 g/mol
LogP4.31
Rot. Bonds3

About tert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate

tert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate (PubChem CID 22097018) has the molecular formula C12H12Cl3NO4 and a molecular weight of 340.59 g/mol. Its IUPAC name is tert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate
PubChem CID22097018
Molecular FormulaC12H12Cl3NO4
Molecular Weight340.59 g/mol
Exact Mass338.98
IUPAC Nametert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate
SMILESCC(C)(C)OC(=O)C(c1cc(Cl)cc(Cl)c1Cl)[N+](=O)[O-]
InChIInChI=1S/C12H12Cl3NO4/c1-12(2,3)20-11(17)10(16(18)19)7-4-6(13)5-8(14)9(7)15/h4-5,10H,1-3H3
InChIKeyFQEXIEIHPIGCAS-UHFFFAOYSA-N
XLogP4.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.59
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-chloro-2-(2,4-dichlorophenyl)acetate
CID 54191230
ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride
CID 171233538
(1S)-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride
CID 171233500
tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate
CID 14912738
(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 67497383
(2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57361696
tert-butyl (2R)-2-(2-amino-5-chlorophenyl)-2-hydroxyacetate
CID 97304989
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid
CID 170880720
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate
CID 4985253
tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate
CID 170158214
tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate
CID 66337022
tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate
CID 167733258

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate?
The IUPAC name of tert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate (CID 22097018) is tert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate.
What is the SMILES notation for tert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate?
The canonical SMILES for tert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate is CC(C)(C)OC(=O)C(c1cc(Cl)cc(Cl)c1Cl)[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate?
The InChIKey is FQEXIEIHPIGCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO4/c1-12(2,3)20-11(17)10(16(18)19)7-4-6(13)5-8(14)9(7)15/h4-5,10H,1-3H3.
What are the key properties of tert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate?
tert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate has a molecular weight of 340.59 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-nitro-2-(2,3,5-trichlorophenyl)acetate is sourced from PubChem (CID 22097018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).