2,2,2-trichloroethyl 4-nitrobenzoate

C9H6Cl3NO4 — CID 528017

IUPAC2,2,2-trichloroethyl 4-nitrobenzoate
SMILESO=C(OCC(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6Cl3NO4/c10-9(11,12)5-17-8(14)6-1-3-7(4-2-6)13(15)16/h1-4H,5H2
InChIKeyZXPRNGMQBLDZQB-UHFFFAOYSA-N
MW298.51 g/mol
LogP3.12
Rot. Bonds3

About 2,2,2-trichloroethyl 4-nitrobenzoate

2,2,2-trichloroethyl 4-nitrobenzoate (PubChem CID 528017) has the molecular formula C9H6Cl3NO4 and a molecular weight of 298.51 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 4-nitrobenzoate
PubChem CID528017
Molecular FormulaC9H6Cl3NO4
Molecular Weight298.51 g/mol
Exact Mass296.94
IUPAC Name2,2,2-trichloroethyl 4-nitrobenzoate
SMILESO=C(OCC(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6Cl3NO4/c10-9(11,12)5-17-8(14)6-1-3-7(4-2-6)13(15)16/h1-4H,5H2
InChIKeyZXPRNGMQBLDZQB-UHFFFAOYSA-N
XLogP3.12
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.51
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate
CID 70634202
acetyloxymethyl 4-nitrobenzoate
CID 141015778
2-oxobutyl 4-nitrobenzoate
CID 121296257
2-cyanoethyl 4-nitrobenzoate
CID 71397538
4-iodobutyl 4-nitrobenzoate
CID 11416781
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
[1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate
CID 53242816
[2-[[4-[[4-[[1,3-bis[(4-nitrobenzoyl)oxy]-2-[(4-nitrobenzoyl)oxymethyl]propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-(4-nitrobenzoyl)oxy-2-[(4-nitrobenzoyl)oxymethyl]propyl] 4-nitrobenzoate
CID 177418579
(2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate
CID 15316620

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-nitrobenzoate?
The IUPAC name of 2,2,2-trichloroethyl 4-nitrobenzoate (CID 528017) is 2,2,2-trichloroethyl 4-nitrobenzoate.
What is the SMILES notation for 2,2,2-trichloroethyl 4-nitrobenzoate?
The canonical SMILES for 2,2,2-trichloroethyl 4-nitrobenzoate is O=C(OCC(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2,2-trichloroethyl 4-nitrobenzoate?
The InChIKey is ZXPRNGMQBLDZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3NO4/c10-9(11,12)5-17-8(14)6-1-3-7(4-2-6)13(15)16/h1-4H,5H2.
What are the key properties of 2,2,2-trichloroethyl 4-nitrobenzoate?
2,2,2-trichloroethyl 4-nitrobenzoate has a molecular weight of 298.51 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 4-nitrobenzoate is sourced from PubChem (CID 528017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).