methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate

C10H5F6NO4 — CID 134649515

IUPACmethyl 5-nitro-2,3-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H5F6NO4/c1-21-8(18)5-2-4(17(19)20)3-6(9(11,12)13)7(5)10(14,15)16/h2-3H,1H3
InChIKeyRMLXTUHOMAQBDL-UHFFFAOYSA-N
MW317.14 g/mol
LogP3.42
Rot. Bonds2

About methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate

methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate (PubChem CID 134649515) has the molecular formula C10H5F6NO4 and a molecular weight of 317.14 g/mol. Its IUPAC name is methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-nitro-2,3-bis(trifluoromethyl)benzoate
PubChem CID134649515
Molecular FormulaC10H5F6NO4
Molecular Weight317.14 g/mol
Exact Mass317.01
IUPAC Namemethyl 5-nitro-2,3-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H5F6NO4/c1-21-8(18)5-2-4(17(19)20)3-6(9(11,12)13)7(5)10(14,15)16/h2-3H,1H3
InChIKeyRMLXTUHOMAQBDL-UHFFFAOYSA-N
XLogP3.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 167314017
methyl 3-cyano-5-nitro-2-(trifluoromethyl)benzoate
CID 134648248
methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate
CID 11097093
methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
CID 134645801
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260
1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171033758
methyl 2-bromo-3-chloro-5-nitrobenzoate
CID 81445922
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
methyl 4-[2-chloro-4-nitro-6-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 86730833

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate?
The IUPAC name of methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate (CID 134649515) is methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate?
The canonical SMILES for methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate is COC(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate?
The InChIKey is RMLXTUHOMAQBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6NO4/c1-21-8(18)5-2-4(17(19)20)3-6(9(11,12)13)7(5)10(14,15)16/h2-3H,1H3.
What are the key properties of methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate?
methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate has a molecular weight of 317.14 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 134649515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).