methyl 2-nitro-6-(trifluoromethyl)benzoate

C9H6F3NO4 — CID 46311175

IUPACmethyl 2-nitro-6-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c([N+](=O)[O-])cccc1C(F)(F)F
InChIInChI=1S/C9H6F3NO4/c1-17-8(14)7-5(9(10,11)12)3-2-4-6(7)13(15)16/h2-4H,1H3
InChIKeySKCORQBYLFFEPF-UHFFFAOYSA-N
MW249.14 g/mol
LogP2.40
Rot. Bonds2

About methyl 2-nitro-6-(trifluoromethyl)benzoate

methyl 2-nitro-6-(trifluoromethyl)benzoate (PubChem CID 46311175) has the molecular formula C9H6F3NO4 and a molecular weight of 249.14 g/mol. Its IUPAC name is methyl 2-nitro-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-nitro-6-(trifluoromethyl)benzoate
PubChem CID46311175
Molecular FormulaC9H6F3NO4
Molecular Weight249.14 g/mol
Exact Mass249.02
IUPAC Namemethyl 2-nitro-6-(trifluoromethyl)benzoate
SMILESCOC(=O)c1c([N+](=O)[O-])cccc1C(F)(F)F
InChIInChI=1S/C9H6F3NO4/c1-17-8(14)7-5(9(10,11)12)3-2-4-6(7)13(15)16/h2-4H,1H3
InChIKeySKCORQBYLFFEPF-UHFFFAOYSA-N
XLogP2.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 52.40
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 2-bromo-6-(trifluoromethyl)benzoate
CID 46311085
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate
CID 91880964
methyl 3-cyano-2-nitro-6-(trifluoromethyl)benzoate
CID 134648105
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
[2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
CID 118836250
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate
CID 159155492
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491
methyl 2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]benzoate
CID 134623083

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-6-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-nitro-6-(trifluoromethyl)benzoate (CID 46311175) is methyl 2-nitro-6-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-nitro-6-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-nitro-6-(trifluoromethyl)benzoate is COC(=O)c1c([N+](=O)[O-])cccc1C(F)(F)F.
What is the InChIKey of methyl 2-nitro-6-(trifluoromethyl)benzoate?
The InChIKey is SKCORQBYLFFEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO4/c1-17-8(14)7-5(9(10,11)12)3-2-4-6(7)13(15)16/h2-4H,1H3.
What are the key properties of methyl 2-nitro-6-(trifluoromethyl)benzoate?
methyl 2-nitro-6-(trifluoromethyl)benzoate has a molecular weight of 249.14 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 46311175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).